4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile

C18H22N4O2 — CID 94114936

IUPAC4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCN1C[C@H](C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)CC1=O
InChIInChI=1S/C18H22N4O2/c1-20-13-15(11-17(20)23)18(24)22-8-2-7-21(9-10-22)16-5-3-14(12-19)4-6-16/h3-6,15H,2,7-11,13H2,1H3/t15-/m1/s1
InChIKeyNDUNDZOPAMUJNQ-OAHLLOKOSA-N
MW326.40 g/mol
LogP1.08
Rot. Bonds2

About 4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 94114936) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID94114936
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCN1C[C@H](C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)CC1=O
InChIInChI=1S/C18H22N4O2/c1-20-13-15(11-17(20)23)18(24)22-8-2-7-21(9-10-22)16-5-3-14(12-19)4-6-16/h3-6,15H,2,7-11,13H2,1H3/t15-/m1/s1
InChIKeyNDUNDZOPAMUJNQ-OAHLLOKOSA-N
XLogP1.08
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715811
(4S)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-2-one
CID 94631489
4-[4-(4-butylcyclohexanecarbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55716002
2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 94114980
4-(piperidine-1-carbonyl)-1-(4-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 113189848
4-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715816
4-[4-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720984
4-[4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720933
4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
CID 102846620
(4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one
CID 94092803
1-methyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one
CID 82508282
(4S)-4-[4-(3-chloro-4-pyridinyl)piperazine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 97242543

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 94114936) is 4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile is CN1C[C@H](C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)CC1=O.
What is the InChIKey of 4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is NDUNDZOPAMUJNQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-20-13-15(11-17(20)23)18(24)22-8-2-7-21(9-10-22)16-5-3-14(12-19)4-6-16/h3-6,15H,2,7-11,13H2,1H3/t15-/m1/s1.
What are the key properties of 4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 326.40 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 94114936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).