1-[6-[3-(4-chlorophenyl)but-2-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one

C18H23ClN2O — CID 69484117

IUPAC1-[6-[3-(4-chlorophenyl)but-2-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
SMILESCCC(=O)N1CC2CC(C1)N2C(C)=C(C)c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN2O/c1-4-18(22)20-10-16-9-17(11-20)21(16)13(3)12(2)14-5-7-15(19)8-6-14/h5-8,16-17H,4,9-11H2,1-3H3
InChIKeySFMICQUZBQCMHX-UHFFFAOYSA-N
MW318.85 g/mol
LogP3.79
Rot. Bonds3

About 1-[6-[3-(4-chlorophenyl)but-2-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one

1-[6-[3-(4-chlorophenyl)but-2-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one (PubChem CID 69484117) has the molecular formula C18H23ClN2O and a molecular weight of 318.85 g/mol. Its IUPAC name is 1-[6-[3-(4-chlorophenyl)but-2-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-[3-(4-chlorophenyl)but-2-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
PubChem CID69484117
Molecular FormulaC18H23ClN2O
Molecular Weight318.85 g/mol
Exact Mass318.15
IUPAC Name1-[6-[3-(4-chlorophenyl)but-2-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
SMILESCCC(=O)N1CC2CC(C1)N2C(C)=C(C)c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN2O/c1-4-18(22)20-10-16-9-17(11-20)21(16)13(3)12(2)14-5-7-15(19)8-6-14/h5-8,16-17H,4,9-11H2,1-3H3
InChIKeySFMICQUZBQCMHX-UHFFFAOYSA-N
XLogP3.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[6-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
CID 11536806
1-[6-[3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
CID 72999006
1-[3-[(4-chlorophenyl)methoxy]azetidin-1-yl]propan-1-one
CID 53034672
1-[6-[(Z)-3-phenylpent-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
CID 69451510
1-phenyl-3-(3-propanoyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one
CID 11687841
4-chloro-N-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]benzamide
CID 4779688
1-[3-(4-chlorophenyl)imidazolidin-1-yl]propan-1-one
CID 102279125
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzamide
CID 112991929
1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 122536398
1-(3-fluoro-4-hydroxypyrrolidin-1-yl)propan-1-one
CID 77405134
4-chloro-N-[1-(3-hydroxyazetidin-1-yl)propan-2-yl]-N-methylbenzamide
CID 67773383
(3-amino-4-methylpyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 103576119

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(4-chlorophenyl)but-2-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one?
The IUPAC name of 1-[6-[3-(4-chlorophenyl)but-2-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one (CID 69484117) is 1-[6-[3-(4-chlorophenyl)but-2-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one.
What is the SMILES notation for 1-[6-[3-(4-chlorophenyl)but-2-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one?
The canonical SMILES for 1-[6-[3-(4-chlorophenyl)but-2-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one is CCC(=O)N1CC2CC(C1)N2C(C)=C(C)c1ccc(Cl)cc1.
What is the InChIKey of 1-[6-[3-(4-chlorophenyl)but-2-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one?
The InChIKey is SFMICQUZBQCMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O/c1-4-18(22)20-10-16-9-17(11-20)21(16)13(3)12(2)14-5-7-15(19)8-6-14/h5-8,16-17H,4,9-11H2,1-3H3.
What are the key properties of 1-[6-[3-(4-chlorophenyl)but-2-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one?
1-[6-[3-(4-chlorophenyl)but-2-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one has a molecular weight of 318.85 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(4-chlorophenyl)but-2-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one is sourced from PubChem (CID 69484117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).