7-bicyclo[4.1.0]heptanyl-[2-(3-chlorophenyl)piperazin-1-yl]methanone

C18H23ClN2O — CID 120803541

IUPAC7-bicyclo[4.1.0]heptanyl-[2-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1C2CCCCC21)N1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C18H23ClN2O/c19-13-5-3-4-12(10-13)16-11-20-8-9-21(16)18(22)17-14-6-1-2-7-15(14)17/h3-5,10,14-17,20H,1-2,6-9,11H2
InChIKeyRMEVTHSAEYHWDQ-UHFFFAOYSA-N
MW318.85 g/mol
LogP3.25
Rot. Bonds2

About 7-bicyclo[4.1.0]heptanyl-[2-(3-chlorophenyl)piperazin-1-yl]methanone

7-bicyclo[4.1.0]heptanyl-[2-(3-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 120803541) has the molecular formula C18H23ClN2O and a molecular weight of 318.85 g/mol. Its IUPAC name is 7-bicyclo[4.1.0]heptanyl-[2-(3-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name7-bicyclo[4.1.0]heptanyl-[2-(3-chlorophenyl)piperazin-1-yl]methanone
PubChem CID120803541
Molecular FormulaC18H23ClN2O
Molecular Weight318.85 g/mol
Exact Mass318.15
IUPAC Name7-bicyclo[4.1.0]heptanyl-[2-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1C2CCCCC21)N1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C18H23ClN2O/c19-13-5-3-4-12(10-13)16-11-20-8-9-21(16)18(22)17-14-6-1-2-7-15(14)17/h3-5,10,14-17,20H,1-2,6-9,11H2
InChIKeyRMEVTHSAEYHWDQ-UHFFFAOYSA-N
XLogP3.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(3-chlorophenyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 120802900
[2-(3-chlorophenyl)piperazin-1-yl]-(3,3-difluorocyclobutyl)methanone
CID 120802294
(4R)-4-[2-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazolidin-2-one
CID 120803117
5-[2-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-2-one
CID 120802104
[2-(3-chlorophenyl)piperazin-1-yl]-(oxolan-3-yl)methanone;hydrochloride
CID 120803594
5-[2-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-2-one;hydrochloride
CID 120802103
[2-(3-chlorophenyl)piperazin-1-yl]-(5-chloro-2-pyridinyl)methanone
CID 120802965
N-[1-[2-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]cyclopentanecarboxamide
CID 120801926
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120803593
[2-(3-chlorophenyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 120802374
1-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-cyclohexylurea
CID 120802562
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-methoxypropan-1-one
CID 120803481

Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.1.0]heptanyl-[2-(3-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of 7-bicyclo[4.1.0]heptanyl-[2-(3-chlorophenyl)piperazin-1-yl]methanone (CID 120803541) is 7-bicyclo[4.1.0]heptanyl-[2-(3-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 7-bicyclo[4.1.0]heptanyl-[2-(3-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for 7-bicyclo[4.1.0]heptanyl-[2-(3-chlorophenyl)piperazin-1-yl]methanone is O=C(C1C2CCCCC21)N1CCNCC1c1cccc(Cl)c1.
What is the InChIKey of 7-bicyclo[4.1.0]heptanyl-[2-(3-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is RMEVTHSAEYHWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O/c19-13-5-3-4-12(10-13)16-11-20-8-9-21(16)18(22)17-14-6-1-2-7-15(14)17/h3-5,10,14-17,20H,1-2,6-9,11H2.
What are the key properties of 7-bicyclo[4.1.0]heptanyl-[2-(3-chlorophenyl)piperazin-1-yl]methanone?
7-bicyclo[4.1.0]heptanyl-[2-(3-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 318.85 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.1.0]heptanyl-[2-(3-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 120803541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).