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338748-17-7 | 5,6-dimethyl-10-(4-nitrophenyl)-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7-tetraen-12-one
CAS No: 338748-17-7 Catalog No: AG00IQ3R MDL No:MFCD00794564
Product Description
Catalog Number:
AG00IQ3R
Chemical Name:
5,6-dimethyl-10-(4-nitrophenyl)-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7-tetraen-12-one
CAS Number:
338748-17-7
Molecular Formula:
C21H21N3O3
Molecular Weight:
363.4097
MDL Number:
MFCD00794564
IUPAC Name:
2,3-dimethyl-6-(4-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
InChI:
InChI=1S/C21H21N3O3/c1-12-10-17-18(11-13(12)2)23-21(14-6-8-15(9-7-14)24(26)27)20-16(22-17)4-3-5-19(20)25/h6-11,21-23H,3-5H2,1-2H3
InChI Key:
GFRIEYCLZBYNFH-UHFFFAOYSA-N
SMILES:
O=C1CCCC2=C1C(Nc1c(N2)cc(c(c1)C)C)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
633
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
363.158g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
363.417g/mol
Monoisotopic Mass:
363.158g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
87A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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