6-(2,5-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C23H26N2O3 — CID 2866920

IUPAC6-(2,5-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C23H26N2O3/c1-23(2)12-18-21(19(26)13-23)22(25-17-8-6-5-7-16(17)24-18)15-11-14(27-3)9-10-20(15)28-4/h5-11,22,24-25H,12-13H2,1-4H3
InChIKeyFGVSBPFSEFLTNS-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.93
Rot. Bonds3

About 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

6-(2,5-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2866920) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2866920
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name6-(2,5-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C23H26N2O3/c1-23(2)12-18-21(19(26)13-23)22(25-17-8-6-5-7-16(17)24-18)15-11-14(27-3)9-10-20(15)28-4/h5-11,22,24-25H,12-13H2,1-4H3
InChIKeyFGVSBPFSEFLTNS-UHFFFAOYSA-N
XLogP4.93
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 2866920) is 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is COc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is FGVSBPFSEFLTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-23(2)12-18-21(19(26)13-23)22(25-17-8-6-5-7-16(17)24-18)15-11-14(27-3)9-10-20(15)28-4/h5-11,22,24-25H,12-13H2,1-4H3.
What are the key properties of 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
6-(2,5-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 378.47 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2866920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).