9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C21H20N2O3 — CID 17324470

IUPAC9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N=C3)cc1OC
InChIInChI=1S/C21H20N2O3/c1-25-20-8-7-13(11-21(20)26-2)14-9-18-15(19(24)10-14)12-22-16-5-3-4-6-17(16)23-18/h3-8,11-12,14,23H,9-10H2,1-2H3
InChIKeyBOKKVOAIMOPCCJ-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.23
Rot. Bonds3

About 9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17324470) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17324470
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N=C3)cc1OC
InChIInChI=1S/C21H20N2O3/c1-25-20-8-7-13(11-21(20)26-2)14-9-18-15(19(24)10-14)12-22-16-5-3-4-6-17(16)23-18/h3-8,11-12,14,23H,9-10H2,1-2H3
InChIKeyBOKKVOAIMOPCCJ-UHFFFAOYSA-N
XLogP4.23
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(9S)-9-thiophen-2-yl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7228414
(6R,9R)-9-(3,4-dimethoxyphenyl)-6-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038741
(6R,9R)-9-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1092154
(6S,9R)-9-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1370858
(6S,9S)-9-(3,4-dimethoxyphenyl)-6-(2,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093044
(6S,9S)-6-(3,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093599
9-(3,4-dimethoxyphenyl)-6-pyridin-1-ium-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3425106
(6R,9R)-9-(3,4-dimethoxyphenyl)-6-(4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140379
(6R,9R)-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1128141
(6S,9S)-9-(3,4-dimethoxyphenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1089576
6-(3,4-difluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2891639
(6S,9S)-9-(3,4-dimethoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093594

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17324470) is 9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N=C3)cc1OC.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is BOKKVOAIMOPCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-25-20-8-7-13(11-21(20)26-2)14-9-18-15(19(24)10-14)12-22-16-5-3-4-6-17(16)23-18/h3-8,11-12,14,23H,9-10H2,1-2H3.
What are the key properties of 9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 348.40 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17324470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).