(1R,3S,6R,7S)-N-(4-chlorophenyl)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide

C17H20ClNO2 — CID 124837290

IUPAC(1R,3S,6R,7S)-N-(4-chlorophenyl)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide
SMILESC[C@@]12CC[C@@H]3C[C@]1(C(=O)Nc1ccc(Cl)cc1)OC[C@]32C
InChIInChI=1S/C17H20ClNO2/c1-15-10-21-17(9-11(15)7-8-16(15,17)2)14(20)19-13-5-3-12(18)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,19,20)/t11-,15-,16+,17-/m1/s1
InChIKeySDMJHDVEKJYDPV-KLWIRTJPSA-N
MW305.80 g/mol
LogP3.87
Rot. Bonds2

About (1R,3S,6R,7S)-N-(4-chlorophenyl)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide

(1R,3S,6R,7S)-N-(4-chlorophenyl)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide (PubChem CID 124837290) has the molecular formula C17H20ClNO2 and a molecular weight of 305.80 g/mol. Its IUPAC name is (1R,3S,6R,7S)-N-(4-chlorophenyl)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,6R,7S)-N-(4-chlorophenyl)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide
PubChem CID124837290
Molecular FormulaC17H20ClNO2
Molecular Weight305.80 g/mol
Exact Mass305.12
IUPAC Name(1R,3S,6R,7S)-N-(4-chlorophenyl)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide
SMILESC[C@@]12CC[C@@H]3C[C@]1(C(=O)Nc1ccc(Cl)cc1)OC[C@]32C
InChIInChI=1S/C17H20ClNO2/c1-15-10-21-17(9-11(15)7-8-16(15,17)2)14(20)19-13-5-3-12(18)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,19,20)/t11-,15-,16+,17-/m1/s1
InChIKeySDMJHDVEKJYDPV-KLWIRTJPSA-N
XLogP3.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,7S)-N-(4-chlorophenyl)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide?
The IUPAC name of (1R,3S,6R,7S)-N-(4-chlorophenyl)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide (CID 124837290) is (1R,3S,6R,7S)-N-(4-chlorophenyl)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide.
What is the SMILES notation for (1R,3S,6R,7S)-N-(4-chlorophenyl)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide?
The canonical SMILES for (1R,3S,6R,7S)-N-(4-chlorophenyl)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide is C[C@@]12CC[C@@H]3C[C@]1(C(=O)Nc1ccc(Cl)cc1)OC[C@]32C.
What is the InChIKey of (1R,3S,6R,7S)-N-(4-chlorophenyl)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide?
The InChIKey is SDMJHDVEKJYDPV-KLWIRTJPSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-15-10-21-17(9-11(15)7-8-16(15,17)2)14(20)19-13-5-3-12(18)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,19,20)/t11-,15-,16+,17-/m1/s1.
What are the key properties of (1R,3S,6R,7S)-N-(4-chlorophenyl)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide?
(1R,3S,6R,7S)-N-(4-chlorophenyl)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide has a molecular weight of 305.80 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,7S)-N-(4-chlorophenyl)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide is sourced from PubChem (CID 124837290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).