2-oxo-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3H-1,3-benzoxazole-4-carboxamide

C18H13N3O4 — CID 166331430

IUPAC2-oxo-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3H-1,3-benzoxazole-4-carboxamide
SMILESO=C(NCc1c[nH]c(=O)c2ccccc12)c1cccc2oc(=O)[nH]c12
InChIInChI=1S/C18H13N3O4/c22-16-12-5-2-1-4-11(12)10(8-19-16)9-20-17(23)13-6-3-7-14-15(13)21-18(24)25-14/h1-8H,9H2,(H,19,22)(H,20,23)(H,21,24)
InChIKeyJIGNGJBCJONBKM-UHFFFAOYSA-N
MW335.32 g/mol
LogP1.89
Rot. Bonds3

About 2-oxo-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3H-1,3-benzoxazole-4-carboxamide

2-oxo-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3H-1,3-benzoxazole-4-carboxamide (PubChem CID 166331430) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 2-oxo-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3H-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3H-1,3-benzoxazole-4-carboxamide
PubChem CID166331430
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name2-oxo-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3H-1,3-benzoxazole-4-carboxamide
SMILESO=C(NCc1c[nH]c(=O)c2ccccc12)c1cccc2oc(=O)[nH]c12
InChIInChI=1S/C18H13N3O4/c22-16-12-5-2-1-4-11(12)10(8-19-16)9-20-17(23)13-6-3-7-14-15(13)21-18(24)25-14/h1-8H,9H2,(H,19,22)(H,20,23)(H,21,24)
InChIKeyJIGNGJBCJONBKM-UHFFFAOYSA-N
XLogP1.89
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3H-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 2-oxo-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3H-1,3-benzoxazole-4-carboxamide (CID 166331430) is 2-oxo-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3H-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-oxo-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3H-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-oxo-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3H-1,3-benzoxazole-4-carboxamide is O=C(NCc1c[nH]c(=O)c2ccccc12)c1cccc2oc(=O)[nH]c12.
What is the InChIKey of 2-oxo-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3H-1,3-benzoxazole-4-carboxamide?
The InChIKey is JIGNGJBCJONBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4/c22-16-12-5-2-1-4-11(12)10(8-19-16)9-20-17(23)13-6-3-7-14-15(13)21-18(24)25-14/h1-8H,9H2,(H,19,22)(H,20,23)(H,21,24).
What are the key properties of 2-oxo-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3H-1,3-benzoxazole-4-carboxamide?
2-oxo-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3H-1,3-benzoxazole-4-carboxamide has a molecular weight of 335.32 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3H-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 166331430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).