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

C27H26N4O2 — CID 16618177

IUPAC2-[4-[[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]methyl]phenyl]benzonitrile
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C27H26N4O2/c1-19-15-26(32)29-24-9-5-6-10-25(24)31(19)27(33)18-30(2)17-20-11-13-21(14-12-20)23-8-4-3-7-22(23)16-28/h3-14,19H,15,17-18H2,1-2H3,(H,29,32)
InChIKeyPYNYZJDCNMXIBQ-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.42
Rot. Bonds5

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

2-[4-[[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]methyl]phenyl]benzonitrile (PubChem CID 16618177) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[4-[[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]methyl]phenyl]benzonitrile
PubChem CID16618177
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name2-[4-[[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]methyl]phenyl]benzonitrile
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C27H26N4O2/c1-19-15-26(32)29-24-9-5-6-10-25(24)31(19)27(33)18-30(2)17-20-11-13-21(14-12-20)23-8-4-3-7-22(23)16-28/h3-14,19H,15,17-18H2,1-2H3,(H,29,32)
InChIKeyPYNYZJDCNMXIBQ-UHFFFAOYSA-N
XLogP4.42
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8539604
5-[2-[2-hydroxyethyl(methyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 56809358
N-(2-cyanophenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]acetamide
CID 51483205
5-[2-[(3-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 42927843
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
5-[2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 17419218
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide
CID 42927668
5-[2-[(2-ethoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 42927848
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
4-iodo-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide
CID 42281330
5-[2-[benzyl(methyl)amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 17440014

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]methyl]phenyl]benzonitrile (CID 16618177) is 2-[4-[[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]methyl]phenyl]benzonitrile is CC1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]methyl]phenyl]benzonitrile?
The InChIKey is PYNYZJDCNMXIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-19-15-26(32)29-24-9-5-6-10-25(24)31(19)27(33)18-30(2)17-20-11-13-21(14-12-20)23-8-4-3-7-22(23)16-28/h3-14,19H,15,17-18H2,1-2H3,(H,29,32).
What are the key properties of 2-[4-[[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]methyl]phenyl]benzonitrile?
2-[4-[[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]methyl]phenyl]benzonitrile has a molecular weight of 438.53 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]methyl]phenyl]benzonitrile is sourced from PubChem (CID 16618177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).