(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

C41H44Cl2N4O2 — CID 162241713

IUPAC(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
SMILESCC1(C)[C@@H]2CC[C@@]1(C)c1[nH]n(-c3ccccc3Cl)c(=O)c12.CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccccc2Cl)n1Cc1ccccc1
InChIInChI=1S/C24H25ClN2O.C17H19ClN2O/c1-23(2)17-13-14-24(23,3)21-20(17)22(28)27(19-12-8-7-11-18(19)25)26(21)15-16-9-5-4-6-10-16;1-16(2)10-8-9-17(16,3)14-13(10)15(21)20(19-14)12-7-5-4-6-11(12)18/h4-12,17H,13-15H2,1-3H3;4-7,10,19H,8-9H2,1-3H3/t17-,24+;10-,17+/m11/s1
InChIKeyZWUFNTIWNIOAIJ-UCSJALKGSA-N
MW695.74 g/mol
LogP9.51
Rot. Bonds4

About (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

(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 (PubChem CID 162241713) has the molecular formula C41H44Cl2N4O2 and a molecular weight of 695.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162241713
Molecular FormulaC41H44Cl2N4O2
Molecular Weight695.74 g/mol
Exact Mass694.28
IUPAC Name(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
SMILESCC1(C)[C@@H]2CC[C@@]1(C)c1[nH]n(-c3ccccc3Cl)c(=O)c12.CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccccc2Cl)n1Cc1ccccc1
InChIInChI=1S/C24H25ClN2O.C17H19ClN2O/c1-23(2)17-13-14-24(23,3)21-20(17)22(28)27(19-12-8-7-11-18(19)25)26(21)15-16-9-5-4-6-10-16;1-16(2)10-8-9-17(16,3)14-13(10)15(21)20(19-14)12-7-5-4-6-11(12)18/h4-12,17H,13-15H2,1-3H3;4-7,10,19H,8-9H2,1-3H3/t17-,24+;10-,17+/m11/s1
InChIKeyZWUFNTIWNIOAIJ-UCSJALKGSA-N
XLogP9.51
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.74
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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
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)-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-(4-chlorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 76653422
(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
(3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one
CID 22524736
methyl 4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzoate;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzamide
CID 161118792
(3Z)-3-[[(2-chlorophenyl)methylamino]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 2828139
4-amino-2-(2-chlorophenyl)-5-ethyl-1H-pyrazol-3-one
CID 103995000
(1R,5R)-1,8,8-trimethyl-3-(2-methylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 21139289

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@@H]2CC[C@@]1(C)c1[nH]n(-c3ccccc3Cl)c(=O)c12.CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccccc2Cl)n1Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is ZWUFNTIWNIOAIJ-UCSJALKGSA-N. The full InChI is InChI=1S/C24H25ClN2O.C17H19ClN2O/c1-23(2)17-13-14-24(23,3)21-20(17)22(28)27(19-12-8-7-11-18(19)25)26(21)15-16-9-5-4-6-10-16;1-16(2)10-8-9-17(16,3)14-13(10)15(21)20(19-14)12-7-5-4-6-11(12)18/h4-12,17H,13-15H2,1-3H3;4-7,10,19H,8-9H2,1-3H3/t17-,24+;10-,17+/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 695.74 g/mol, XLogP of 9.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162241713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).