4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile

C24H27N5O2 — CID 30641376

IUPAC4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H27N5O2/c1-18-14-23(30)26-21-4-2-3-5-22(21)29(18)24(31)17-28-12-10-27(11-13-28)16-20-8-6-19(15-25)7-9-20/h2-9,18H,10-14,16-17H2,1H3,(H,26,30)/t18-/m0/s1
InChIKeyUCQDPMABDKJKAB-SFHVURJKSA-N
MW417.51 g/mol
LogP2.44
Rot. Bonds4

About 4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 30641376) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID30641376
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H27N5O2/c1-18-14-23(30)26-21-4-2-3-5-22(21)29(18)24(31)17-28-12-10-27(11-13-28)16-20-8-6-19(15-25)7-9-20/h2-9,18H,10-14,16-17H2,1H3,(H,26,30)/t18-/m0/s1
InChIKeyUCQDPMABDKJKAB-SFHVURJKSA-N
XLogP2.44
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile with MolForge

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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
(4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7101275
(4S)-5-[2-(4-benzoylpiperazin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7345011
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-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 30729990
2-(4-cyanophenoxy)-N-methyl-N-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]acetamide
CID 42281347
(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
(4R)-5-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 95333221
(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
6-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]pyridine-3-carbonitrile
CID 17395036
6-[methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile
CID 31882290
(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 4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 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) is 4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile is C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is UCQDPMABDKJKAB-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-18-14-23(30)26-21-4-2-3-5-22(21)29(18)24(31)17-28-12-10-27(11-13-28)16-20-8-6-19(15-25)7-9-20/h2-9,18H,10-14,16-17H2,1H3,(H,26,30)/t18-/m0/s1.
What are the key properties of 4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 417.51 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 30641376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).