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

C25H21F2N3O2S — CID 46367016

IUPACN-(2,5-difluorophenyl)-2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)acetamide
SMILESO=C(CN1c2ccccc2NC2=C(C(=O)CCC2)C1c1cccs1)Nc1cc(F)ccc1F
InChIInChI=1S/C25H21F2N3O2S/c26-15-10-11-16(27)19(13-15)29-23(32)14-30-20-7-2-1-5-17(20)28-18-6-3-8-21(31)24(18)25(30)22-9-4-12-33-22/h1-2,4-5,7,9-13,25,28H,3,6,8,14H2,(H,29,32)
InChIKeyAMPUWENQOIHYGI-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.65
Rot. Bonds4

About 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

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 (PubChem CID 46367016) has the molecular formula C25H21F2N3O2S and a molecular weight of 465.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)acetamide
PubChem CID46367016
Molecular FormulaC25H21F2N3O2S
Molecular Weight465.53 g/mol
Exact Mass465.13
IUPAC NameN-(2,5-difluorophenyl)-2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)acetamide
SMILESO=C(CN1c2ccccc2NC2=C(C(=O)CCC2)C1c1cccs1)Nc1cc(F)ccc1F
InChIInChI=1S/C25H21F2N3O2S/c26-15-10-11-16(27)19(13-15)29-23(32)14-30-20-7-2-1-5-17(20)28-18-6-3-8-21(31)24(18)25(30)22-9-4-12-33-22/h1-2,4-5,7,9-13,25,28H,3,6,8,14H2,(H,29,32)
InChIKeyAMPUWENQOIHYGI-UHFFFAOYSA-N
XLogP5.65
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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
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-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
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-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
5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 46366964
(6R)-5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 92733038
2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
CID 28990620
(6R)-N-(5-chloro-2-methoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719677
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)C1c1cccs1)Nc1cc(F)ccc1F.
What is the InChIKey of 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?
The InChIKey is AMPUWENQOIHYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O2S/c26-15-10-11-16(27)19(13-15)29-23(32)14-30-20-7-2-1-5-17(20)28-18-6-3-8-21(31)24(18)25(30)22-9-4-12-33-22/h1-2,4-5,7,9-13,25,28H,3,6,8,14H2,(H,29,32).
What are the key properties of 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?
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 has a molecular weight of 465.53 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46367016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).