1-[6-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one

C17H21ClN2O — CID 11536806

IUPAC1-[6-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
SMILESCCC(=O)N1CC2CC(C1)N2C/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O/c1-2-17(21)19-11-15-10-16(12-19)20(15)9-3-4-13-5-7-14(18)8-6-13/h3-8,15-16H,2,9-12H2,1H3/b4-3+
InChIKeyFIEMCGIODQIEHS-ONEGZZNKSA-N
MW304.82 g/mol
LogP3.05
Rot. Bonds4

About 1-[6-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one

1-[6-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one (PubChem CID 11536806) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 1-[6-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
PubChem CID11536806
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name1-[6-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
SMILESCCC(=O)N1CC2CC(C1)N2C/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O/c1-2-17(21)19-11-15-10-16(12-19)20(15)9-3-4-13-5-7-14(18)8-6-13/h3-8,15-16H,2,9-12H2,1H3/b4-3+
InChIKeyFIEMCGIODQIEHS-ONEGZZNKSA-N
XLogP3.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[6-[3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
CID 72999006
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CID 69451510
1-[6-[3-(4-chlorophenyl)but-2-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
CID 69484117
1-[3-[(4-chlorophenyl)methoxy]azetidin-1-yl]propan-1-one
CID 53034672
1-phenyl-3-(3-propanoyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one
CID 11687841
1-[3-[3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 10193
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CID 126798500
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CID 68799670
N-[(1R,2R,4S)-7-[3-(4-chlorophenyl)prop-2-enyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1,4-dimethylpyrazole-5-carboxamide
CID 154810529
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one?
The IUPAC name of 1-[6-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one (CID 11536806) is 1-[6-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one.
What is the SMILES notation for 1-[6-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one?
The canonical SMILES for 1-[6-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one is CCC(=O)N1CC2CC(C1)N2C/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 1-[6-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one?
The InChIKey is FIEMCGIODQIEHS-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-2-17(21)19-11-15-10-16(12-19)20(15)9-3-4-13-5-7-14(18)8-6-13/h3-8,15-16H,2,9-12H2,1H3/b4-3+.
What are the key properties of 1-[6-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one?
1-[6-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one has a molecular weight of 304.82 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one is sourced from PubChem (CID 11536806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).