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

C28H26N2O4 — CID 2883846

IUPAC2-benzoyl-6-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C28H26N2O4/c1-33-24-14-12-18(16-25(24)34-2)27-26-21(9-6-10-23(26)31)29-22-15-19(11-13-20(22)30-27)28(32)17-7-4-3-5-8-17/h3-5,7-8,11-16,27,29-30H,6,9-10H2,1-2H3
InChIKeyNBINDRAJLBIWMB-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.52
Rot. Bonds5

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

2-benzoyl-6-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2883846) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-benzoyl-6-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name2-benzoyl-6-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2883846
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name2-benzoyl-6-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C28H26N2O4/c1-33-24-14-12-18(16-25(24)34-2)27-26-21(9-6-10-23(26)31)29-22-15-19(11-13-20(22)30-27)28(32)17-7-4-3-5-8-17/h3-5,7-8,11-16,27,29-30H,6,9-10H2,1-2H3
InChIKeyNBINDRAJLBIWMB-UHFFFAOYSA-N
XLogP5.52
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-6-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 2-benzoyl-6-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2883846) is 2-benzoyl-6-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 2-benzoyl-6-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 2-benzoyl-6-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc1OC.
What is the InChIKey of 2-benzoyl-6-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is NBINDRAJLBIWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-33-24-14-12-18(16-25(24)34-2)27-26-21(9-6-10-23(26)31)29-22-15-19(11-13-20(22)30-27)28(32)17-7-4-3-5-8-17/h3-5,7-8,11-16,27,29-30H,6,9-10H2,1-2H3.
What are the key properties of 2-benzoyl-6-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
2-benzoyl-6-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 454.53 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-6-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2883846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).