2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile

C19H24N4O2 — CID 94114980

IUPAC2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCN1CC[C@@H](C(=O)N2CCCN(c3ccccc3C#N)CC2)CC1=O
InChIInChI=1S/C19H24N4O2/c1-21-10-7-15(13-18(21)24)19(25)23-9-4-8-22(11-12-23)17-6-3-2-5-16(17)14-20/h2-3,5-6,15H,4,7-13H2,1H3/t15-/m1/s1
InChIKeyUCHXEQDXEWWSRF-OAHLLOKOSA-N
MW340.43 g/mol
LogP1.47
Rot. Bonds2

About 2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile

2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 94114980) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID94114980
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCN1CC[C@@H](C(=O)N2CCCN(c3ccccc3C#N)CC2)CC1=O
InChIInChI=1S/C19H24N4O2/c1-21-10-7-15(13-18(21)24)19(25)23-9-4-8-22(11-12-23)17-6-3-2-5-16(17)14-20/h2-3,5-6,15H,4,7-13H2,1H3/t15-/m1/s1
InChIKeyUCHXEQDXEWWSRF-OAHLLOKOSA-N
XLogP1.47
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2S)-1-methylazepane-2-carbonyl]piperazin-1-yl]benzonitrile
CID 97203883
(4S)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-2-one
CID 94631489
4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 94114936
4-[4-(2,6-difluorophenyl)piperazine-1-carbonyl]-1-methylpiperidin-2-one
CID 136549408
2-[4-[(1R,2S)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 95142598
2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 95142592
2-[4-[1-(2-hydroxyethyl)piperidine-3-carbonyl]piperazin-1-yl]benzonitrile
CID 74236257
1-methyl-4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-2-one
CID 56812349
2-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]piperazin-1-yl]benzonitrile
CID 74250243
(4R)-4-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-methylpiperidin-2-one
CID 94525523
2-[4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 95596053
2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 163340375

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 94114980) is 2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile is CN1CC[C@@H](C(=O)N2CCCN(c3ccccc3C#N)CC2)CC1=O.
What is the InChIKey of 2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is UCHXEQDXEWWSRF-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-21-10-7-15(13-18(21)24)19(25)23-9-4-8-22(11-12-23)17-6-3-2-5-16(17)14-20/h2-3,5-6,15H,4,7-13H2,1H3/t15-/m1/s1.
What are the key properties of 2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 340.43 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 94114980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).