(6R)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide

C26H25N3O3 — CID 92732942

IUPAC(6R)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccc(C)c(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)c1
InChIInChI=1S/C26H25N3O3/c1-16-12-13-17(2)20(15-16)28-26(31)29-21-9-4-3-7-18(21)27-19-8-5-10-22(30)24(19)25(29)23-11-6-14-32-23/h3-4,6-7,9,11-15,25,27H,5,8,10H2,1-2H3,(H,28,31)/t25-/m0/s1
InChIKeyJSJJKZFMYQJYKV-VWLOTQADSA-N
MW427.50 g/mol
LogP6.11
Rot. Bonds2

About (6R)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide

(6R)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (PubChem CID 92732942) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is (6R)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(6R)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
PubChem CID92732942
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name(6R)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccc(C)c(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)c1
InChIInChI=1S/C26H25N3O3/c1-16-12-13-17(2)20(15-16)28-26(31)29-21-9-4-3-7-18(21)27-19-8-5-10-22(30)24(19)25(29)23-11-6-14-32-23/h3-4,6-7,9,11-15,25,27H,5,8,10H2,1-2H3,(H,28,31)/t25-/m0/s1
InChIKeyJSJJKZFMYQJYKV-VWLOTQADSA-N
XLogP6.11
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6R)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide with MolForge

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Related Compounds

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
(6S)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732897
6-(furan-2-yl)-5-(4-methylbenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 16645946
N-(2,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 28875096
(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
(6R,9R)-6,9-bis(furan-2-yl)-N-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990605
(6S)-N-(3,4-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732901
(6S)-5-(4-chlorobenzoyl)-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40990432
6-(furan-2-yl)-5-[(4-methylphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 17171582
(6R)-5-ethyl-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 92733030
2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-N-(2-methoxyethyl)acetamide
CID 92732781

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (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) is (6R)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (6R)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (6R)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is Cc1ccc(C)c(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)c1.
What is the InChIKey of (6R)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The InChIKey is JSJJKZFMYQJYKV-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-16-12-13-17(2)20(15-16)28-26(31)29-21-9-4-3-7-18(21)27-19-8-5-10-22(30)24(19)25(29)23-11-6-14-32-23/h3-4,6-7,9,11-15,25,27H,5,8,10H2,1-2H3,(H,28,31)/t25-/m0/s1.
What are the key properties of (6R)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
(6R)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 6.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92732942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).