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

C16H16ClNO3 — CID 6624803

IUPAC(1R,3R,6R,7R,9S)-N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCN(C(=O)[C@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@@H]3C2)c1ccccc1Cl
InChIInChI=1S/C16H16ClNO3/c1-18(11-5-3-2-4-10(11)17)15(19)13-8-6-9-12(7-8)21-16(20)14(9)13/h2-5,8-9,12-14H,6-7H2,1H3/t8-,9+,12-,13+,14-/m1/s1
InChIKeyQTPGCWBXXVAEOL-ABYQHFMPSA-N
MW305.76 g/mol
LogP2.50
Rot. Bonds2

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

(1R,3R,6R,7R,9S)-N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 6624803) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is (1R,3R,6R,7R,9S)-N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,3R,6R,7R,9S)-N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID6624803
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name(1R,3R,6R,7R,9S)-N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCN(C(=O)[C@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@@H]3C2)c1ccccc1Cl
InChIInChI=1S/C16H16ClNO3/c1-18(11-5-3-2-4-10(11)17)15(19)13-8-6-9-12(7-8)21-16(20)14(9)13/h2-5,8-9,12-14H,6-7H2,1H3/t8-,9+,12-,13+,14-/m1/s1
InChIKeyQTPGCWBXXVAEOL-ABYQHFMPSA-N
XLogP2.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 52.50
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-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,3R,6R,7R,9S)-N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 6624803) is (1R,3R,6R,7R,9S)-N-(2-chlorophenyl)-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-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,3R,6R,7R,9S)-N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is CN(C(=O)[C@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@@H]3C2)c1ccccc1Cl.
What is the InChIKey of (1R,3R,6R,7R,9S)-N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is QTPGCWBXXVAEOL-ABYQHFMPSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-18(11-5-3-2-4-10(11)17)15(19)13-8-6-9-12(7-8)21-16(20)14(9)13/h2-5,8-9,12-14H,6-7H2,1H3/t8-,9+,12-,13+,14-/m1/s1.
What are the key properties of (1R,3R,6R,7R,9S)-N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,3R,6R,7R,9S)-N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 305.76 g/mol, XLogP of 2.50, 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-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 6624803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).