(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

C37H44Cl2N4O2 — CID 160724155

IUPAC(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
SMILESCC1(C)[C@H]2CC[C@]1(C)c1[nH]n(-c3ccccc3Cl)c(=O)c12.CCCn1c2c(c(=O)n1-c1ccccc1Cl)[C@@H]1CC[C@@]2(C)C1(C)C
InChIInChI=1S/C20H25ClN2O.C17H19ClN2O/c1-5-12-22-17-16(13-10-11-20(17,4)19(13,2)3)18(24)23(22)15-9-7-6-8-14(15)21;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/h6-9,13H,5,10-12H2,1-4H3;4-7,10,19H,8-9H2,1-3H3/t13-,20+;10-,17+/m00/s1
InChIKeyRTMGPVDPIQFHPT-IGWDLSGUSA-N
MW647.69 g/mol
LogP8.87
Rot. Bonds4

About (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

(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 (PubChem CID 160724155) has the molecular formula C37H44Cl2N4O2 and a molecular weight of 647.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160724155
Molecular FormulaC37H44Cl2N4O2
Molecular Weight647.69 g/mol
Exact Mass646.28
IUPAC Name(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
SMILESCC1(C)[C@H]2CC[C@]1(C)c1[nH]n(-c3ccccc3Cl)c(=O)c12.CCCn1c2c(c(=O)n1-c1ccccc1Cl)[C@@H]1CC[C@@]2(C)C1(C)C
InChIInChI=1S/C20H25ClN2O.C17H19ClN2O/c1-5-12-22-17-16(13-10-11-20(17,4)19(13,2)3)18(24)23(22)15-9-7-6-8-14(15)21;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/h6-9,13H,5,10-12H2,1-4H3;4-7,10,19H,8-9H2,1-3H3/t13-,20+;10-,17+/m00/s1
InChIKeyRTMGPVDPIQFHPT-IGWDLSGUSA-N
XLogP8.87
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.69
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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)-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,7S)-4-(2,4-difluorophenyl)-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-[[3-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 159494154
(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)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 76653422
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,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)-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
4-amino-2-(2-chlorophenyl)-5-ethyl-1H-pyrazol-3-one
CID 103995000
(3Z)-3-[[(2-chlorophenyl)methylamino]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 2828139
ethyl 3-(2,4-dichlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
CID 67029296

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@H]2CC[C@]1(C)c1[nH]n(-c3ccccc3Cl)c(=O)c12.CCCn1c2c(c(=O)n1-c1ccccc1Cl)[C@@H]1CC[C@@]2(C)C1(C)C.
What is the InChIKey of (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?
The InChIKey is RTMGPVDPIQFHPT-IGWDLSGUSA-N. The full InChI is InChI=1S/C20H25ClN2O.C17H19ClN2O/c1-5-12-22-17-16(13-10-11-20(17,4)19(13,2)3)18(24)23(22)15-9-7-6-8-14(15)21;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/h6-9,13H,5,10-12H2,1-4H3;4-7,10,19H,8-9H2,1-3H3/t13-,20+;10-,17+/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 647.69 g/mol, XLogP of 8.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160724155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).