(6R)-5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C24H21FN2OS — CID 92733038

IUPAC(6R)-5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1[C@H](c1cccs1)N(Cc1cccc(F)c1)c1ccccc1N2
InChIInChI=1S/C24H21FN2OS/c25-17-7-3-6-16(14-17)15-27-20-10-2-1-8-18(20)26-19-9-4-11-21(28)23(19)24(27)22-12-5-13-29-22/h1-3,5-8,10,12-14,24,26H,4,9,11,15H2/t24-/m0/s1
InChIKeyGKJGIOCQYGKCSO-DEOSSOPVSA-N
MW404.51 g/mol
LogP6.07
Rot. Bonds3

About (6R)-5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R)-5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 92733038) has the molecular formula C24H21FN2OS and a molecular weight of 404.51 g/mol. Its IUPAC name is (6R)-5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R)-5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID92733038
Molecular FormulaC24H21FN2OS
Molecular Weight404.51 g/mol
Exact Mass404.14
IUPAC Name(6R)-5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1[C@H](c1cccs1)N(Cc1cccc(F)c1)c1ccccc1N2
InChIInChI=1S/C24H21FN2OS/c25-17-7-3-6-16(14-17)15-27-20-10-2-1-8-18(20)26-19-9-4-11-21(28)23(19)24(27)22-12-5-13-29-22/h1-3,5-8,10,12-14,24,26H,4,9,11,15H2/t24-/m0/s1
InChIKeyGKJGIOCQYGKCSO-DEOSSOPVSA-N
XLogP6.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R)-5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Launch Full Analysis

Related Compounds

5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 46366964
N-(2,5-difluorophenyl)-2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)acetamide
CID 46367016
N-cyclopentyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92732799
N-cycloheptyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92503273
N-cycloheptyl-2-[(6R)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92503272
N-(3,4-dimethylphenyl)-2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)acetamide
CID 46366858
N-(2,3-dimethylphenyl)-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92733140
2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 46367015
N-(2,4-dimethylphenyl)-2-[(6R)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92732818
N-(3,5-dimethylphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 46366924
(6S)-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732994
1-morpholin-4-yl-4-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)butane-1,4-dione
CID 46366991

Frequently Asked Questions

What is the IUPAC name of (6R)-5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R)-5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 92733038) is (6R)-5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R)-5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R)-5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is O=C1CCCC2=C1[C@H](c1cccs1)N(Cc1cccc(F)c1)c1ccccc1N2.
What is the InChIKey of (6R)-5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is GKJGIOCQYGKCSO-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H21FN2OS/c25-17-7-3-6-16(14-17)15-27-20-10-2-1-8-18(20)26-19-9-4-11-21(28)23(19)24(27)22-12-5-13-29-22/h1-3,5-8,10,12-14,24,26H,4,9,11,15H2/t24-/m0/s1.
What are the key properties of (6R)-5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6R)-5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 404.51 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 92733038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).