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

C22H26N4O2 — CID 7085206

IUPAC(4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H26N4O2/c1-17-15-21(27)23-19-9-5-6-10-20(19)26(17)22(28)16-24-11-13-25(14-12-24)18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3,(H,23,27)/t17-/m1/s1
InChIKeySDCLXNZLSQMNNF-QGZVFWFLSA-N
MW378.48 g/mol
LogP2.57
Rot. Bonds3

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

(4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 7085206) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID7085206
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H26N4O2/c1-17-15-21(27)23-19-9-5-6-10-20(19)26(17)22(28)16-24-11-13-25(14-12-24)18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3,(H,23,27)/t17-/m1/s1
InChIKeySDCLXNZLSQMNNF-QGZVFWFLSA-N
XLogP2.57
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7101275
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
(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
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
5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 43038810
(4S)-5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 30136480
(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
2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 8690886
(4R)-4-methyl-5-[2-(methylamino)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9391866
(4R)-5-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 95333221

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 7085206) is (4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(c2ccccc2)CC1.
What is the InChIKey of (4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is SDCLXNZLSQMNNF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-17-15-21(27)23-19-9-5-6-10-20(19)26(17)22(28)16-24-11-13-25(14-12-24)18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3,(H,23,27)/t17-/m1/s1.
What are the key properties of (4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 378.48 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 7085206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).