[1-(4-chlorophenyl)cyclopropyl]-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone

C19H25ClN2O3 — CID 91839605

IUPAC[1-(4-chlorophenyl)cyclopropyl]-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(N1CCCN([C@H]2COC[C@@H]2O)CC1)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H25ClN2O3/c20-15-4-2-14(3-5-15)19(6-7-19)18(24)22-9-1-8-21(10-11-22)16-12-25-13-17(16)23/h2-5,16-17,23H,1,6-13H2/t16-,17-/m0/s1
InChIKeyQHCNNPKPGJUAJG-IRXDYDNUSA-N
MW364.87 g/mol
LogP1.67
Rot. Bonds3

About [1-(4-chlorophenyl)cyclopropyl]-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone

[1-(4-chlorophenyl)cyclopropyl]-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 91839605) has the molecular formula C19H25ClN2O3 and a molecular weight of 364.87 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclopropyl]-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclopropyl]-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone
PubChem CID91839605
Molecular FormulaC19H25ClN2O3
Molecular Weight364.87 g/mol
Exact Mass364.16
IUPAC Name[1-(4-chlorophenyl)cyclopropyl]-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(N1CCCN([C@H]2COC[C@@H]2O)CC1)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H25ClN2O3/c20-15-4-2-14(3-5-15)19(6-7-19)18(24)22-9-1-8-21(10-11-22)16-12-25-13-17(16)23/h2-5,16-17,23H,1,6-13H2/t16-,17-/m0/s1
InChIKeyQHCNNPKPGJUAJG-IRXDYDNUSA-N
XLogP1.67
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(4-chlorophenyl)cyclopropyl]-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-chlorophenyl)cyclopropyl]-piperazin-1-ylmethanone
CID 50742286
[1-(4-fluorophenyl)cyclopropyl]-[4-(oxolan-3-yl)-1,4-diazepan-1-yl]methanone
CID 134160566
[1-(4-fluorophenyl)cyclopropyl]-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 96500934
[1-(4-chlorophenyl)cyclobutyl]-(4-methylpiperazin-1-yl)methanone
CID 134016732
[1-(4-chlorophenyl)cyclopentyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401297
[1-(4-chlorophenyl)cyclohexyl]-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methanone
CID 110149106
[1-(4-chlorophenyl)cyclopropyl]-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone
CID 126778055
1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251424
[1-(4-chlorophenyl)cyclopentyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 55642127
[1-(4-chlorophenyl)cyclopropyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31564704
[1-(4-chlorophenyl)cyclopropyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874970
[1-(4-chlorophenyl)cyclobutyl]-(3-hydroxypiperidin-1-yl)methanone;ethane
CID 142125179

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclopropyl]-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)cyclopropyl]-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone (CID 91839605) is [1-(4-chlorophenyl)cyclopropyl]-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)cyclopropyl]-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)cyclopropyl]-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone is O=C(N1CCCN([C@H]2COC[C@@H]2O)CC1)C1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [1-(4-chlorophenyl)cyclopropyl]-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is QHCNNPKPGJUAJG-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H25ClN2O3/c20-15-4-2-14(3-5-15)19(6-7-19)18(24)22-9-1-8-21(10-11-22)16-12-25-13-17(16)23/h2-5,16-17,23H,1,6-13H2/t16-,17-/m0/s1.
What are the key properties of [1-(4-chlorophenyl)cyclopropyl]-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone?
[1-(4-chlorophenyl)cyclopropyl]-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 364.87 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclopropyl]-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 91839605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).