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

C18H21ClN2O — CID 76653422

IUPAC4-(4-chlorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESCn1c2c(c(=O)n1-c1ccc(Cl)cc1)C1CCC2(C)C1(C)C
InChIInChI=1S/C18H21ClN2O/c1-17(2)13-9-10-18(17,3)15-14(13)16(22)21(20(15)4)12-7-5-11(19)6-8-12/h5-8,13H,9-10H2,1-4H3
InChIKeyQEXIGLYIXASLTF-UHFFFAOYSA-N
MW316.83 g/mol
LogP4.00
Rot. Bonds1

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

4-(4-chlorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (PubChem CID 76653422) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
PubChem CID76653422
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name4-(4-chlorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESCn1c2c(c(=O)n1-c1ccc(Cl)cc1)C1CCC2(C)C1(C)C
InChIInChI=1S/C18H21ClN2O/c1-17(2)13-9-10-18(17,3)15-14(13)16(22)21(20(15)4)12-7-5-11(19)6-8-12/h5-8,13H,9-10H2,1-4H3
InChIKeyQEXIGLYIXASLTF-UHFFFAOYSA-N
XLogP4.00
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(1R)-4-(2-fluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 163443078
4-(4-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 76653489
(1R,7S)-1,10,10-trimethyl-4-phenyl-3-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 152781121
(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
(1R,7R)-4-(2,5-dichlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one
CID 70955707
(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)methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 162084023
[(1S,7R)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 4-chlorobenzoate
CID 97021973
(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
(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-4-[[2-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 160772503

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The IUPAC name of 4-(4-chlorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (CID 76653422) is 4-(4-chlorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.
What is the SMILES notation for 4-(4-chlorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The canonical SMILES for 4-(4-chlorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is Cn1c2c(c(=O)n1-c1ccc(Cl)cc1)C1CCC2(C)C1(C)C.
What is the InChIKey of 4-(4-chlorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The InChIKey is QEXIGLYIXASLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O/c1-17(2)13-9-10-18(17,3)15-14(13)16(22)21(20(15)4)12-7-5-11(19)6-8-12/h5-8,13H,9-10H2,1-4H3.
What are the key properties of 4-(4-chlorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
4-(4-chlorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one has a molecular weight of 316.83 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is sourced from PubChem (CID 76653422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).