(1S,7S)-4-(4-chlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one

C17H17ClN2O — CID 70955701

IUPAC(1S,7S)-4-(4-chlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one
SMILESCn1c2c(c(=O)n1-c1ccc(Cl)cc1)[C@H]1CC[C@@]23CC13C
InChIInChI=1S/C17H17ClN2O/c1-16-9-17(16)8-7-12(16)13-14(17)19(2)20(15(13)21)11-5-3-10(18)4-6-11/h3-6,12H,7-9H2,1-2H3/t12-,16?,17-/m1/s1
InChIKeyDWHFJVNGXCEMLO-SCWIMFDPSA-N
MW300.79 g/mol
LogP3.37
Rot. Bonds1

About (1S,7S)-4-(4-chlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one

(1S,7S)-4-(4-chlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one (PubChem CID 70955701) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is (1S,7S)-4-(4-chlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one.

Molecular Properties

Compound Name(1S,7S)-4-(4-chlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one
PubChem CID70955701
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name(1S,7S)-4-(4-chlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one
SMILESCn1c2c(c(=O)n1-c1ccc(Cl)cc1)[C@H]1CC[C@@]23CC13C
InChIInChI=1S/C17H17ClN2O/c1-16-9-17(16)8-7-12(16)13-14(17)19(2)20(15(13)21)11-5-3-10(18)4-6-11/h3-6,12H,7-9H2,1-2H3/t12-,16?,17-/m1/s1
InChIKeyDWHFJVNGXCEMLO-SCWIMFDPSA-N
XLogP3.37
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,7S)-4-(4-chlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-4-(4-chlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one?
The IUPAC name of (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) is (1S,7S)-4-(4-chlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one.
What is the SMILES notation for (1S,7S)-4-(4-chlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one?
The canonical SMILES for (1S,7S)-4-(4-chlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one is Cn1c2c(c(=O)n1-c1ccc(Cl)cc1)[C@H]1CC[C@@]23CC13C.
What is the InChIKey of (1S,7S)-4-(4-chlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one?
The InChIKey is DWHFJVNGXCEMLO-SCWIMFDPSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-16-9-17(16)8-7-12(16)13-14(17)19(2)20(15(13)21)11-5-3-10(18)4-6-11/h3-6,12H,7-9H2,1-2H3/t12-,16?,17-/m1/s1.
What are the key properties of (1S,7S)-4-(4-chlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one?
(1S,7S)-4-(4-chlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one has a molecular weight of 300.79 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-4-(4-chlorophenyl)-3,8-dimethyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one is sourced from PubChem (CID 70955701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).