4-(4-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one

C17H19ClN2O — CID 76653489

IUPAC4-(4-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESCC12CCC(c3c1[nH]n(-c1ccc(Cl)cc1)c3=O)C2(C)C
InChIInChI=1S/C17H19ClN2O/c1-16(2)12-8-9-17(16,3)14-13(12)15(21)20(19-14)11-6-4-10(18)5-7-11/h4-7,12,19H,8-9H2,1-3H3
InChIKeyNPRDIFXBASPPIV-UHFFFAOYSA-N
MW302.80 g/mol
LogP3.99
Rot. Bonds1

About 4-(4-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one

4-(4-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (PubChem CID 76653489) has the molecular formula C17H19ClN2O and a molecular weight of 302.80 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
PubChem CID76653489
Molecular FormulaC17H19ClN2O
Molecular Weight302.80 g/mol
Exact Mass302.12
IUPAC Name4-(4-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESCC12CCC(c3c1[nH]n(-c1ccc(Cl)cc1)c3=O)C2(C)C
InChIInChI=1S/C17H19ClN2O/c1-16(2)12-8-9-17(16,3)14-13(12)15(21)20(19-14)11-6-4-10(18)5-7-11/h4-7,12,19H,8-9H2,1-3H3
InChIKeyNPRDIFXBASPPIV-UHFFFAOYSA-N
XLogP3.99
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(4-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one with MolForge

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Related Compounds

4-(4-chlorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 76653422
(1S,7S)-4-(4-fluorophenyl)-8-methyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one
CID 70955795
(1R,7S)-3-benzyl-4-(2-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 162241713
(1S,7R)-4-(2-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1S,7R)-4-(2-chlorophenyl)-1,10,10-trimethyl-3-propyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 160724155
(1R,7S)-4-(2,4-difluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;methane
CID 161015038
4-amino-2-(4-chlorophenyl)-5-cyclopropyl-1H-pyrazol-3-one
CID 113363113
methane;(1R,7S)-1,10,10-trimethyl-4-naphthalen-1-yl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,10,10-trimethyl-4-naphthalen-1-yl-3-prop-2-enyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 159503607
(1R,7S)-4-(2,4-difluorophenyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;methane
CID 159723902
(1S,7S)-4-(4-chlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one
CID 70955701
4-(2,6-difluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 76653421
(3E)-3-ethylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59931498
(1S,3Z,4R)-3-ethylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7158988

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The IUPAC name of 4-(4-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (CID 76653489) is 4-(4-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.
What is the SMILES notation for 4-(4-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The canonical SMILES for 4-(4-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is CC12CCC(c3c1[nH]n(-c1ccc(Cl)cc1)c3=O)C2(C)C.
What is the InChIKey of 4-(4-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The InChIKey is NPRDIFXBASPPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-16(2)12-8-9-17(16,3)14-13(12)15(21)20(19-14)11-6-4-10(18)5-7-11/h4-7,12,19H,8-9H2,1-3H3.
What are the key properties of 4-(4-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
4-(4-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one has a molecular weight of 302.80 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is sourced from PubChem (CID 76653489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).