(4aS,8aS)-N-(2-carbamoylphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide

C17H18N2O4 — CID 70839838

IUPAC(4aS,8aS)-N-(2-carbamoylphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide
SMILESNC(=O)c1ccccc1NC(=O)C1CC=C[C@@H]2CCOC(=O)[C@H]12
InChIInChI=1S/C17H18N2O4/c18-15(20)11-5-1-2-7-13(11)19-16(21)12-6-3-4-10-8-9-23-17(22)14(10)12/h1-5,7,10,12,14H,6,8-9H2,(H2,18,20)(H,19,21)/t10-,12?,14+/m1/s1
InChIKeyCWNUCZHOMSAUBT-HDDSUISISA-N
MW314.34 g/mol
LogP1.48
Rot. Bonds3

About (4aS,8aS)-N-(2-carbamoylphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide

(4aS,8aS)-N-(2-carbamoylphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide (PubChem CID 70839838) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (4aS,8aS)-N-(2-carbamoylphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide.

Molecular Properties

Compound Name(4aS,8aS)-N-(2-carbamoylphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide
PubChem CID70839838
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(4aS,8aS)-N-(2-carbamoylphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide
SMILESNC(=O)c1ccccc1NC(=O)C1CC=C[C@@H]2CCOC(=O)[C@H]12
InChIInChI=1S/C17H18N2O4/c18-15(20)11-5-1-2-7-13(11)19-16(21)12-6-3-4-10-8-9-23-17(22)14(10)12/h1-5,7,10,12,14H,6,8-9H2,(H2,18,20)(H,19,21)/t10-,12?,14+/m1/s1
InChIKeyCWNUCZHOMSAUBT-HDDSUISISA-N
XLogP1.48
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-N-(2-carbamoylphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide?
The IUPAC name of (4aS,8aS)-N-(2-carbamoylphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide (CID 70839838) is (4aS,8aS)-N-(2-carbamoylphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide.
What is the SMILES notation for (4aS,8aS)-N-(2-carbamoylphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide?
The canonical SMILES for (4aS,8aS)-N-(2-carbamoylphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide is NC(=O)c1ccccc1NC(=O)C1CC=C[C@@H]2CCOC(=O)[C@H]12.
What is the InChIKey of (4aS,8aS)-N-(2-carbamoylphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide?
The InChIKey is CWNUCZHOMSAUBT-HDDSUISISA-N. The full InChI is InChI=1S/C17H18N2O4/c18-15(20)11-5-1-2-7-13(11)19-16(21)12-6-3-4-10-8-9-23-17(22)14(10)12/h1-5,7,10,12,14H,6,8-9H2,(H2,18,20)(H,19,21)/t10-,12?,14+/m1/s1.
What are the key properties of (4aS,8aS)-N-(2-carbamoylphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide?
(4aS,8aS)-N-(2-carbamoylphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide has a molecular weight of 314.34 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-N-(2-carbamoylphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide is sourced from PubChem (CID 70839838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).