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247565-04-4 | 2(1H)-Quinazolinone, 6-chloro-4-(2-cyclopropylethynyl)-3,4-dihydro-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-, (4S)-
CAS No: 247565-04-4 Catalog No: AG002PC3 MDL No:
Product Description
Catalog Number:
AG002PC3
Chemical Name:
2(1H)-Quinazolinone, 6-chloro-4-(2-cyclopropylethynyl)-3,4-dihydro-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-, (4S)-
CAS Number:
247565-04-4
Molecular Formula:
C22H18ClF3N2O
Molecular Weight:
418.8393
IUPAC Name:
(4S)-6-chloro-4-(2-cyclopropylethynyl)-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one
InChI:
InChI=1S/C22H18ClF3N2O/c1-14(16-5-3-2-4-6-16)28-20(29)27-19-10-9-17(23)13-18(19)21(28,22(24,25)26)12-11-15-7-8-15/h2-6,9-10,13-15H,7-8H2,1H3,(H,27,29)/t14-,21+/m1/s1
InChI Key:
NERJGCYSHKKSOW-SZNDQCEHSA-N
SMILES:
Clc1ccc2c(c1)[C@](C#CC1CC1)(N(C(=O)N2)[C@@H](c1ccccc1)C)C(F)(F)F
Properties
Complexity:
704
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
418.106g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
418.844g/mol
Monoisotopic Mass:
418.106g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
32.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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