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

C22H19ClN2O4 — CID 21174762

IUPAC(1R,3R,6S,7S,9S)-N-[4-[(4-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(NC(=O)[C@H]2[C@@H]3C[C@H]4[C@@H]2C(=O)O[C@@H]4C3)cc1
InChIInChI=1S/C22H19ClN2O4/c23-13-3-7-15(8-4-13)24-20(26)11-1-5-14(6-2-11)25-21(27)18-12-9-16-17(10-12)29-22(28)19(16)18/h1-8,12,16-19H,9-10H2,(H,24,26)(H,25,27)/t12-,16-,17-,18+,19+/m1/s1
InChIKeyLJHPOWPGZBVEQW-PIDWITHXSA-N
MW410.86 g/mol
LogP3.73
Rot. Bonds4

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

(1R,3R,6S,7S,9S)-N-[4-[(4-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 21174762) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is (1R,3R,6S,7S,9S)-N-[4-[(4-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,3R,6S,7S,9S)-N-[4-[(4-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID21174762
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name(1R,3R,6S,7S,9S)-N-[4-[(4-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(NC(=O)[C@H]2[C@@H]3C[C@H]4[C@@H]2C(=O)O[C@@H]4C3)cc1
InChIInChI=1S/C22H19ClN2O4/c23-13-3-7-15(8-4-13)24-20(26)11-1-5-14(6-2-11)25-21(27)18-12-9-16-17(10-12)29-22(28)19(16)18/h1-8,12,16-19H,9-10H2,(H,24,26)(H,25,27)/t12-,16-,17-,18+,19+/m1/s1
InChIKeyLJHPOWPGZBVEQW-PIDWITHXSA-N
XLogP3.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3R,6S,7S,9S)-N-[4-[(4-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide with MolForge

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Related Compounds

(1R,3S,6R,7R,9R)-N-[4-(4-chlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2221876
(1S,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98072531
(1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11894679
propan-2-yl 4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)amino]benzoate
CID 2965829
propan-2-yl 4-[[(1S,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 98185675
propan-2-yl 4-[[(1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 11881811
(1S,3S,6S,7R,9S)-N-(4-iodophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22525375
(1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98224531
(1R,3S,6R,7R,9R)-N-[4-[(3-methoxyphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7268947
(1S,3S,6S,7R,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22525475
ethyl 4-[[(1R,3R,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 51704920
(1R,3S,6R,7R,9R)-N-(4-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7438040

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,7S,9S)-N-[4-[(4-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (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) is (1R,3R,6S,7S,9S)-N-[4-[(4-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,3R,6S,7S,9S)-N-[4-[(4-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,3R,6S,7S,9S)-N-[4-[(4-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is O=C(Nc1ccc(Cl)cc1)c1ccc(NC(=O)[C@H]2[C@@H]3C[C@H]4[C@@H]2C(=O)O[C@@H]4C3)cc1.
What is the InChIKey of (1R,3R,6S,7S,9S)-N-[4-[(4-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is LJHPOWPGZBVEQW-PIDWITHXSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c23-13-3-7-15(8-4-13)24-20(26)11-1-5-14(6-2-11)25-21(27)18-12-9-16-17(10-12)29-22(28)19(16)18/h1-8,12,16-19H,9-10H2,(H,24,26)(H,25,27)/t12-,16-,17-,18+,19+/m1/s1.
What are the key properties of (1R,3R,6S,7S,9S)-N-[4-[(4-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,3R,6S,7S,9S)-N-[4-[(4-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 410.86 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,7S,9S)-N-[4-[(4-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 21174762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).