3-(3-chlorophenyl)-1-[4-[(3S)-oxolan-3-yl]-1,4-diazepan-1-yl]propan-1-one

C18H25ClN2O2 — CID 164633319

IUPAC3-(3-chlorophenyl)-1-[4-[(3S)-oxolan-3-yl]-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1cccc(Cl)c1)N1CCCN([C@H]2CCOC2)CC1
InChIInChI=1S/C18H25ClN2O2/c19-16-4-1-3-15(13-16)5-6-18(22)21-9-2-8-20(10-11-21)17-7-12-23-14-17/h1,3-4,13,17H,2,5-12,14H2/t17-/m0/s1
InChIKeyRJTNSURZZXOSBL-KRWDZBQOSA-N
MW336.86 g/mol
LogP2.60
Rot. Bonds4

About 3-(3-chlorophenyl)-1-[4-[(3S)-oxolan-3-yl]-1,4-diazepan-1-yl]propan-1-one

3-(3-chlorophenyl)-1-[4-[(3S)-oxolan-3-yl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 164633319) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[4-[(3S)-oxolan-3-yl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[4-[(3S)-oxolan-3-yl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID164633319
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name3-(3-chlorophenyl)-1-[4-[(3S)-oxolan-3-yl]-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1cccc(Cl)c1)N1CCCN([C@H]2CCOC2)CC1
InChIInChI=1S/C18H25ClN2O2/c19-16-4-1-3-15(13-16)5-6-18(22)21-9-2-8-20(10-11-21)17-7-12-23-14-17/h1,3-4,13,17H,2,5-12,14H2/t17-/m0/s1
InChIKeyRJTNSURZZXOSBL-KRWDZBQOSA-N
XLogP2.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(3-chlorophenyl)-1-[4-[(3S)-oxolan-3-yl]-1,4-diazepan-1-yl]propan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[4-[(3S)-oxolan-3-yl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(3-chlorophenyl)-1-[4-[(3S)-oxolan-3-yl]-1,4-diazepan-1-yl]propan-1-one (CID 164633319) is 3-(3-chlorophenyl)-1-[4-[(3S)-oxolan-3-yl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[4-[(3S)-oxolan-3-yl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-[4-[(3S)-oxolan-3-yl]-1,4-diazepan-1-yl]propan-1-one is O=C(CCc1cccc(Cl)c1)N1CCCN([C@H]2CCOC2)CC1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[4-[(3S)-oxolan-3-yl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is RJTNSURZZXOSBL-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c19-16-4-1-3-15(13-16)5-6-18(22)21-9-2-8-20(10-11-21)17-7-12-23-14-17/h1,3-4,13,17H,2,5-12,14H2/t17-/m0/s1.
What are the key properties of 3-(3-chlorophenyl)-1-[4-[(3S)-oxolan-3-yl]-1,4-diazepan-1-yl]propan-1-one?
3-(3-chlorophenyl)-1-[4-[(3S)-oxolan-3-yl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 336.86 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[4-[(3S)-oxolan-3-yl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 164633319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).