(1R,3R,6R,7R,9S)-N-(5-chloro-2-methylphenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C17H18ClNO3 — CID 23605807

IUPAC(1R,3R,6R,7R,9S)-N-(5-chloro-2-methylphenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1ccc(Cl)cc1N(C)C(=O)[C@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@@H]3C2
InChIInChI=1S/C17H18ClNO3/c1-8-3-4-10(18)7-12(8)19(2)16(20)14-9-5-11-13(6-9)22-17(21)15(11)14/h3-4,7,9,11,13-15H,5-6H2,1-2H3/t9-,11+,13-,14+,15-/m1/s1
InChIKeyLGZWLFLQCTYAHK-ONWSUVHQSA-N
MW319.79 g/mol
LogP2.81
Rot. Bonds2

About (1R,3R,6R,7R,9S)-N-(5-chloro-2-methylphenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

(1R,3R,6R,7R,9S)-N-(5-chloro-2-methylphenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 23605807) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is (1R,3R,6R,7R,9S)-N-(5-chloro-2-methylphenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,3R,6R,7R,9S)-N-(5-chloro-2-methylphenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID23605807
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name(1R,3R,6R,7R,9S)-N-(5-chloro-2-methylphenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1ccc(Cl)cc1N(C)C(=O)[C@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@@H]3C2
InChIInChI=1S/C17H18ClNO3/c1-8-3-4-10(18)7-12(8)19(2)16(20)14-9-5-11-13(6-9)22-17(21)15(11)14/h3-4,7,9,11,13-15H,5-6H2,1-2H3/t9-,11+,13-,14+,15-/m1/s1
InChIKeyLGZWLFLQCTYAHK-ONWSUVHQSA-N
XLogP2.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7R,9S)-N-(5-chloro-2-methylphenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,3R,6R,7R,9S)-N-(5-chloro-2-methylphenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 23605807) is (1R,3R,6R,7R,9S)-N-(5-chloro-2-methylphenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,3R,6R,7R,9S)-N-(5-chloro-2-methylphenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,3R,6R,7R,9S)-N-(5-chloro-2-methylphenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is Cc1ccc(Cl)cc1N(C)C(=O)[C@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@@H]3C2.
What is the InChIKey of (1R,3R,6R,7R,9S)-N-(5-chloro-2-methylphenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is LGZWLFLQCTYAHK-ONWSUVHQSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-8-3-4-10(18)7-12(8)19(2)16(20)14-9-5-11-13(6-9)22-17(21)15(11)14/h3-4,7,9,11,13-15H,5-6H2,1-2H3/t9-,11+,13-,14+,15-/m1/s1.
What are the key properties of (1R,3R,6R,7R,9S)-N-(5-chloro-2-methylphenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,3R,6R,7R,9S)-N-(5-chloro-2-methylphenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 319.79 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,7R,9S)-N-(5-chloro-2-methylphenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 23605807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).