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

C25H22N2O3 — CID 16645946

IUPAC6-(furan-2-yl)-5-(4-methylbenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CCC3)C2c2ccco2)cc1
InChIInChI=1S/C25H22N2O3/c1-16-11-13-17(14-12-16)25(29)27-20-8-3-2-6-18(20)26-19-7-4-9-21(28)23(19)24(27)22-10-5-15-30-22/h2-3,5-6,8,10-15,24,26H,4,7,9H2,1H3
InChIKeyZFMNNFWNWPSLHG-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.41
Rot. Bonds2

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

6-(furan-2-yl)-5-(4-methylbenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 16645946) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 6-(furan-2-yl)-5-(4-methylbenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(furan-2-yl)-5-(4-methylbenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID16645946
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name6-(furan-2-yl)-5-(4-methylbenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CCC3)C2c2ccco2)cc1
InChIInChI=1S/C25H22N2O3/c1-16-11-13-17(14-12-16)25(29)27-20-8-3-2-6-18(20)26-19-7-4-9-21(28)23(19)24(27)22-10-5-15-30-22/h2-3,5-6,8,10-15,24,26H,4,7,9H2,1H3
InChIKeyZFMNNFWNWPSLHG-UHFFFAOYSA-N
XLogP5.41
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(furan-2-yl)-5-(4-methylbenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S)-5-(4-chlorobenzoyl)-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40990432
N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 46366906
(6R)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732942
6-(furan-2-yl)-5-[(4-methylphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 17171582
(6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1043865
(6S,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1011624
5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4181022
(6R)-5-ethyl-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 92733030
(6R,9R)-5-benzoyl-6-(furan-2-yl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1011741
(6S)-N-(3-bromophenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92733214
(6S)-N-(4-ethoxyphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732967
(6S)-6-(4-chlorophenyl)-5-(furan-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 25419967

Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-yl)-5-(4-methylbenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(furan-2-yl)-5-(4-methylbenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 16645946) is 6-(furan-2-yl)-5-(4-methylbenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(furan-2-yl)-5-(4-methylbenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(furan-2-yl)-5-(4-methylbenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is Cc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CCC3)C2c2ccco2)cc1.
What is the InChIKey of 6-(furan-2-yl)-5-(4-methylbenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ZFMNNFWNWPSLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-16-11-13-17(14-12-16)25(29)27-20-8-3-2-6-18(20)26-19-7-4-9-21(28)23(19)24(27)22-10-5-15-30-22/h2-3,5-6,8,10-15,24,26H,4,7,9H2,1H3.
What are the key properties of 6-(furan-2-yl)-5-(4-methylbenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
6-(furan-2-yl)-5-(4-methylbenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 398.46 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-5-(4-methylbenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 16645946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).