2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile

C22H23N3O — CID 95142592

IUPAC2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(C(=O)[C@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C22H23N3O/c23-16-18-9-4-5-10-21(18)24-11-6-12-25(14-13-24)22(26)20-15-19(20)17-7-2-1-3-8-17/h1-5,7-10,19-20H,6,11-15H2/t19-,20-/m0/s1
InChIKeyPJYMLKCAVJJBQX-PMACEKPBSA-N
MW345.45 g/mol
LogP3.40
Rot. Bonds3

About 2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile

2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 95142592) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID95142592
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(C(=O)[C@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C22H23N3O/c23-16-18-9-4-5-10-21(18)24-11-6-12-25(14-13-24)22(26)20-15-19(20)17-7-2-1-3-8-17/h1-5,7-10,19-20H,6,11-15H2/t19-,20-/m0/s1
InChIKeyPJYMLKCAVJJBQX-PMACEKPBSA-N
XLogP3.40
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(1R,2S)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 95142598
cis-(1S,2R)-N-[1-(2-cyanophenyl)piperidin-4-yl]-2-phenylcyclopropane-1-carboxamide
CID 95774790
2-[4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 95596053
[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
CID 97006519
2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 94114980
2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 166194097
4-bromo-2-[4-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]benzonitrile
CID 130471040
2-[4-(2-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide
CID 56820036
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
[2-(4-fluorophenyl)cyclopropyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 51291999
[(3R)-3-aminopiperidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 102978507
[(1S,2S)-2-phenylcyclopropyl]-piperazin-1-ylmethanone
CID 51893718

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 95142592) is 2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccccc1N1CCCN(C(=O)[C@H]2C[C@H]2c2ccccc2)CC1.
What is the InChIKey of 2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is PJYMLKCAVJJBQX-PMACEKPBSA-N. The full InChI is InChI=1S/C22H23N3O/c23-16-18-9-4-5-10-21(18)24-11-6-12-25(14-13-24)22(26)20-15-19(20)17-7-2-1-3-8-17/h1-5,7-10,19-20H,6,11-15H2/t19-,20-/m0/s1.
What are the key properties of 2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile?
2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 345.45 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 95142592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).