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

C22H18ClNO4 — CID 18555606

IUPAC(1R,3R,6S,7S,9R)-N-(2-benzoyl-4-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@@H]1[C@@H]2C[C@H]3[C@@H]1C(=O)O[C@@H]3C2
InChIInChI=1S/C22H18ClNO4/c23-13-6-7-16(14(10-13)20(25)11-4-2-1-3-5-11)24-21(26)18-12-8-15-17(9-12)28-22(27)19(15)18/h1-7,10,12,15,17-19H,8-9H2,(H,24,26)/t12-,15-,17-,18-,19+/m1/s1
InChIKeyXIUULMIBXOXSRF-RWULDMNWSA-N
MW395.84 g/mol
LogP3.71
Rot. Bonds4

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

(1R,3R,6S,7S,9R)-N-(2-benzoyl-4-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 18555606) has the molecular formula C22H18ClNO4 and a molecular weight of 395.84 g/mol. Its IUPAC name is (1R,3R,6S,7S,9R)-N-(2-benzoyl-4-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,3R,6S,7S,9R)-N-(2-benzoyl-4-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID18555606
Molecular FormulaC22H18ClNO4
Molecular Weight395.84 g/mol
Exact Mass395.09
IUPAC Name(1R,3R,6S,7S,9R)-N-(2-benzoyl-4-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@@H]1[C@@H]2C[C@H]3[C@@H]1C(=O)O[C@@H]3C2
InChIInChI=1S/C22H18ClNO4/c23-13-6-7-16(14(10-13)20(25)11-4-2-1-3-5-11)24-21(26)18-12-8-15-17(9-12)28-22(27)19(15)18/h1-7,10,12,15,17-19H,8-9H2,(H,24,26)/t12-,15-,17-,18-,19+/m1/s1
InChIKeyXIUULMIBXOXSRF-RWULDMNWSA-N
XLogP3.71
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,3S,6R,7R,9R)-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 9057708
(1S,3R,6S,7R,9R)-N-(5-chloro-2-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98177316
(1R,3R,6R,7R,9R)-N-(5-chloro-2-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124718184
N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 6497077
(1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7438030
(1R,3R,6S,7S,9S)-N-(3-chloro-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 21174750
(1R,3R,6S,7S,9S)-N-[4-[(4-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 21174762
(1S,3R,6S,7R,9S)-N-(2-ethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98330100
(1R,3R,6S,7R,9S)-N-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 40975840
(1R,3S,6R,7S,9R)-N-(3,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 99726056
(1R,3S,6R,7R,9R)-N-[4-(4-chlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2221876
(1R,3S,6S,7R,9R)-N-(4-bromo-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124715205

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,7S,9R)-N-(2-benzoyl-4-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,3R,6S,7S,9R)-N-(2-benzoyl-4-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 18555606) is (1R,3R,6S,7S,9R)-N-(2-benzoyl-4-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,3R,6S,7S,9R)-N-(2-benzoyl-4-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,3R,6S,7S,9R)-N-(2-benzoyl-4-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is O=C(c1ccccc1)c1cc(Cl)ccc1NC(=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,6S,7S,9R)-N-(2-benzoyl-4-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is XIUULMIBXOXSRF-RWULDMNWSA-N. The full InChI is InChI=1S/C22H18ClNO4/c23-13-6-7-16(14(10-13)20(25)11-4-2-1-3-5-11)24-21(26)18-12-8-15-17(9-12)28-22(27)19(15)18/h1-7,10,12,15,17-19H,8-9H2,(H,24,26)/t12-,15-,17-,18-,19+/m1/s1.
What are the key properties of (1R,3R,6S,7S,9R)-N-(2-benzoyl-4-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,3R,6S,7S,9R)-N-(2-benzoyl-4-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 395.84 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,7S,9R)-N-(2-benzoyl-4-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 18555606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).