N-[3-[(2-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C22H19ClN2O4 — CID 2966374

IUPACN-[3-[(2-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1
InChIInChI=1S/C22H19ClN2O4/c23-15-6-1-2-7-16(15)25-20(26)11-4-3-5-13(8-11)24-21(27)18-12-9-14-17(10-12)29-22(28)19(14)18/h1-8,12,14,17-19H,9-10H2,(H,24,27)(H,25,26)
InChIKeyRDHJLIIGGAPIEE-UHFFFAOYSA-N
MW410.86 g/mol
LogP3.73
Rot. Bonds4

About N-[3-[(2-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

N-[3-[(2-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 2966374) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is N-[3-[(2-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID2966374
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC NameN-[3-[(2-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1
InChIInChI=1S/C22H19ClN2O4/c23-15-6-1-2-7-16(15)25-20(26)11-4-3-5-13(8-11)24-21(27)18-12-9-14-17(10-12)29-22(28)19(14)18/h1-8,12,14,17-19H,9-10H2,(H,24,27)(H,25,26)
InChIKeyRDHJLIIGGAPIEE-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of N-[3-[(2-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 2966374) is N-[3-[(2-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for N-[3-[(2-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for N-[3-[(2-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is O=C(Nc1ccccc1Cl)c1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1.
What is the InChIKey of N-[3-[(2-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is RDHJLIIGGAPIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c23-15-6-1-2-7-16(15)25-20(26)11-4-3-5-13(8-11)24-21(27)18-12-9-14-17(10-12)29-22(28)19(14)18/h1-8,12,14,17-19H,9-10H2,(H,24,27)(H,25,26).
What are the key properties of N-[3-[(2-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
N-[3-[(2-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 N-[3-[(2-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 2966374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).