9-(3,4-dimethoxyphenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C27H25N3O5 — CID 2891918

IUPAC9-(3,4-dimethoxyphenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C27H25N3O5/c1-34-24-12-11-16(15-25(24)35-2)17-13-21-26(23(31)14-17)27(18-7-3-6-10-22(18)30(32)33)29-20-9-5-4-8-19(20)28-21/h3-12,15,17,27-29H,13-14H2,1-2H3
InChIKeyADWOICVCYRZZCG-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.59
Rot. Bonds5

About 9-(3,4-dimethoxyphenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(3,4-dimethoxyphenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2891918) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2891918
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name9-(3,4-dimethoxyphenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C27H25N3O5/c1-34-24-12-11-16(15-25(24)35-2)17-13-21-26(23(31)14-17)27(18-7-3-6-10-22(18)30(32)33)29-20-9-5-4-8-19(20)28-21/h3-12,15,17,27-29H,13-14H2,1-2H3
InChIKeyADWOICVCYRZZCG-UHFFFAOYSA-N
XLogP5.59
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2841629
3-(3,4-dimethoxyphenyl)-11-(4-hydroxy-3-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3138784
3-(3,4-dimethoxyphenyl)-10-hexanoyl-11-[4-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 4329630
AG-205/13178061
CID 2879649
11-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2884805
9-(3,4-Dimethoxyphenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2886141
6-(2,5-Dimethylphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2891714
9-(3,4-Dimethoxyphenyl)-6-(2-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2894865
11-(3,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2891639
11-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2894800
6-(4-Dimethylaminophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2878613
11-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2891893

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2891918) is 9-(3,4-dimethoxyphenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(3,4-dimethoxyphenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ADWOICVCYRZZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-34-24-12-11-16(15-25(24)35-2)17-13-21-26(23(31)14-17)27(18-7-3-6-10-22(18)30(32)33)29-20-9-5-4-8-19(20)28-21/h3-12,15,17,27-29H,13-14H2,1-2H3.
What are the key properties of 9-(3,4-dimethoxyphenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(3,4-dimethoxyphenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 471.51 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2891918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).