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

C23H23FN2O2 — CID 3241756

IUPAC5-butanoyl-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O2/c1-2-6-21(28)26-19-9-4-3-7-17(19)25-18-8-5-10-20(27)22(18)23(26)15-11-13-16(24)14-12-15/h3-4,7,9,11-14,23,25H,2,5-6,8,10H2,1H3
InChIKeyDINDKYCVVXFCMR-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.13
Rot. Bonds3

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

5-butanoyl-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 3241756) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-butanoyl-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-butanoyl-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID3241756
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name5-butanoyl-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O2/c1-2-6-21(28)26-19-9-4-3-7-17(19)25-18-8-5-10-20(27)22(18)23(26)15-11-13-16(24)14-12-15/h3-4,7,9,11-14,23,25H,2,5-6,8,10H2,1H3
InChIKeyDINDKYCVVXFCMR-UHFFFAOYSA-N
XLogP5.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

11-(4-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2885983
3-[(2-Aminophenyl)amino]-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one
CID 590400
Pyrrolo(3,4-b)(1,5)benzodiazepin-1(2H)-one, 3,4,9,10-tetrahydro-10-phenyl-, hydrate
CID 2848107
1-methyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one hydrochloride
CID 2824991
11-(3-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2882012
3-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3160384
3,3-Dimethyl-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 302306
9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 302312
(2S)-2-[(4-fluorophenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide
CID 168279900
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-phenylpropanamide
CID 2468313
4-(2,4-difluorobenzoyl)-3-methyl-3,4-dihydro-2(1H)-quinoxalinone
CID 3763336
N-[(3-fluorophenyl)methyl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide
CID 4883815

Frequently Asked Questions

What is the IUPAC name of 5-butanoyl-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-butanoyl-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 3241756) is 5-butanoyl-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-butanoyl-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-butanoyl-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(F)cc1.
What is the InChIKey of 5-butanoyl-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is DINDKYCVVXFCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-2-6-21(28)26-19-9-4-3-7-17(19)25-18-8-5-10-20(27)22(18)23(26)15-11-13-16(24)14-12-15/h3-4,7,9,11-14,23,25H,2,5-6,8,10H2,1H3.
What are the key properties of 5-butanoyl-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
5-butanoyl-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 378.45 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butanoyl-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3241756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).