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

C22H19IN2O4 — CID 124756883

IUPAC(1R,3R,6R,7R,9R)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1ccc(I)cc1)c1cccc(NC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@@H]4C3)c1
InChIInChI=1S/C22H19IN2O4/c23-13-4-6-14(7-5-13)24-20(26)11-2-1-3-15(8-11)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
InChIKeyUWWJSPVLMATXKH-GMVCYHGDSA-N
MW502.31 g/mol
LogP3.68
Rot. Bonds4

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

(1R,3R,6R,7R,9R)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 124756883) has the molecular formula C22H19IN2O4 and a molecular weight of 502.31 g/mol. Its IUPAC name is (1R,3R,6R,7R,9R)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,3R,6R,7R,9R)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID124756883
Molecular FormulaC22H19IN2O4
Molecular Weight502.31 g/mol
Exact Mass502.04
IUPAC Name(1R,3R,6R,7R,9R)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1ccc(I)cc1)c1cccc(NC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@@H]4C3)c1
InChIInChI=1S/C22H19IN2O4/c23-13-4-6-14(7-5-13)24-20(26)11-2-1-3-15(8-11)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
InChIKeyUWWJSPVLMATXKH-GMVCYHGDSA-N
XLogP3.68
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.31
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(1S,3S,6S,7R,9S)-N-(4-iodophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22525375
(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
N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2980868
(1S,3R,6S,7R,9S)-N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98188355
(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,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,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
(1R,3R,6R,7R,9S)-N-[3-[methyl-(3-methylphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 46262594
(1R,3R,6S,7R,9R)-5-oxo-N-[3-(trifluoromethyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11881769
(1R,3S,6S,7R,9R)-N-[3-(dibenzylcarbamoyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 23181326

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7R,9R)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,3R,6R,7R,9R)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 124756883) is (1R,3R,6R,7R,9R)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,3R,6R,7R,9R)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,3R,6R,7R,9R)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is O=C(Nc1ccc(I)cc1)c1cccc(NC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@@H]4C3)c1.
What is the InChIKey of (1R,3R,6R,7R,9R)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is UWWJSPVLMATXKH-GMVCYHGDSA-N. The full InChI is InChI=1S/C22H19IN2O4/c23-13-4-6-14(7-5-13)24-20(26)11-2-1-3-15(8-11)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,6R,7R,9R)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,3R,6R,7R,9R)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 502.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,7R,9R)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 124756883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).