1-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-3,4-dimethylpyrrole-2,5-dione

C20H16FN3O4 — CID 14423608

IUPAC1-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(c2cc3c(cc2F)OCC(=O)N3Cc2ccccn2)C1=O
InChIInChI=1S/C20H16FN3O4/c1-11-12(2)20(27)24(19(11)26)15-8-16-17(7-14(15)21)28-10-18(25)23(16)9-13-5-3-4-6-22-13/h3-8H,9-10H2,1-2H3
InChIKeyQWVNSUOEBUGWKR-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.36
Rot. Bonds3

About 1-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-3,4-dimethylpyrrole-2,5-dione

1-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 14423608) has the molecular formula C20H16FN3O4 and a molecular weight of 381.36 g/mol. Its IUPAC name is 1-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID14423608
Molecular FormulaC20H16FN3O4
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name1-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(c2cc3c(cc2F)OCC(=O)N3Cc2ccccn2)C1=O
InChIInChI=1S/C20H16FN3O4/c1-11-12(2)20(27)24(19(11)26)15-8-16-17(7-14(15)21)28-10-18(25)23(16)9-13-5-3-4-6-22-13/h3-8H,9-10H2,1-2H3
InChIKeyQWVNSUOEBUGWKR-UHFFFAOYSA-N
XLogP2.36
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-3,4-dimethylpyrrole-2,5-dione (CID 14423608) is 1-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(c2cc3c(cc2F)OCC(=O)N3Cc2ccccn2)C1=O.
What is the InChIKey of 1-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is QWVNSUOEBUGWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4/c1-11-12(2)20(27)24(19(11)26)15-8-16-17(7-14(15)21)28-10-18(25)23(16)9-13-5-3-4-6-22-13/h3-8H,9-10H2,1-2H3.
What are the key properties of 1-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-3,4-dimethylpyrrole-2,5-dione?
1-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 381.36 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-fluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 14423608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).