(4R)-5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C24H27FN4O3 — CID 40937988

IUPAC(4R)-5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(=O)c1ccc(N2CCN(CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)CC2)c(F)c1
InChIInChI=1S/C24H27FN4O3/c1-16-13-23(31)26-20-5-3-4-6-22(20)29(16)24(32)15-27-9-11-28(12-10-27)21-8-7-18(17(2)30)14-19(21)25/h3-8,14,16H,9-13,15H2,1-2H3,(H,26,31)/t16-/m1/s1
InChIKeyKOOPVTHSYRXFPY-MRXNPFEDSA-N
MW438.50 g/mol
LogP2.91
Rot. Bonds4

About (4R)-5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4R)-5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 40937988) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is (4R)-5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID40937988
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name(4R)-5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(=O)c1ccc(N2CCN(CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)CC2)c(F)c1
InChIInChI=1S/C24H27FN4O3/c1-16-13-23(31)26-20-5-3-4-6-22(20)29(16)24(32)15-27-9-11-28(12-10-27)21-8-7-18(17(2)30)14-19(21)25/h3-8,14,16H,9-13,15H2,1-2H3,(H,26,31)/t16-/m1/s1
InChIKeyKOOPVTHSYRXFPY-MRXNPFEDSA-N
XLogP2.91
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7085206
5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 55382185
(4S)-5-[2-(4-benzoylpiperazin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7345011
(4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7101275
4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile
CID 30641376
(4S)-4-methyl-5-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8555232
(4S)-5-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 30729990
5-[2-(4-fluorophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805072
5-[2-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 24657229
1-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]ethanone
CID 120847538
5-(2-fluorobenzoyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 44615674
(4R)-4-methyl-5-[2-(methylamino)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9391866

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 40937988) is (4R)-5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC(=O)c1ccc(N2CCN(CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)CC2)c(F)c1.
What is the InChIKey of (4R)-5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is KOOPVTHSYRXFPY-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-16-13-23(31)26-20-5-3-4-6-22(20)29(16)24(32)15-27-9-11-28(12-10-27)21-8-7-18(17(2)30)14-19(21)25/h3-8,14,16H,9-13,15H2,1-2H3,(H,26,31)/t16-/m1/s1.
What are the key properties of (4R)-5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4R)-5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 438.50 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 40937988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).