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81215-68-1 | 3-(4-METHOXYBENZYL)-3,4,7,12-TETRAHYDRO-1H-(1,2,5)TRIAZEPINO[1,2-B]PHTHALAZINE-1,5(2H)-DIONE
CAS No: 81215-68-1 Catalog No: AG004Z5J MDL No:
Product Description
Catalog Number:
AG004Z5J
Chemical Name:
3-(4-METHOXYBENZYL)-3,4,7,12-TETRAHYDRO-1H-(1,2,5)TRIAZEPINO[1,2-B]PHTHALAZINE-1,5(2H)-DIONE
CAS Number:
81215-68-1
Molecular Formula:
C20H21N3O3
Molecular Weight:
351.3990
IUPAC Name:
3-[(4-methoxyphenyl)methyl]-2,4,7,12-tetrahydro-[1,2,5]triazepino[1,2-b]phthalazine-1,5-dione
InChI:
InChI=1S/C20H21N3O3/c1-26-18-8-6-15(7-9-18)10-21-13-19(24)22-11-16-4-2-3-5-17(16)12-23(22)20(25)14-21/h2-9H,10-14H2,1H3
InChI Key:
RAONWADDPSSVEU-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)CN1CC(=O)N2N(C(=O)C1)Cc1c(C2)cccc1
UNII:
PD2XVI8MCK
NSC Number:
340344
Properties
Complexity:
498
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
351.158g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
351.406g/mol
Monoisotopic Mass:
351.158g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
53.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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