4-[(4-fluorophenyl)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carboxamide

C21H19FN4O3 — CID 53023924

IUPAC4-[(4-fluorophenyl)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESO=C(NCCc1cnc[nH]1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CO2
InChIInChI=1S/C21H19FN4O3/c22-16-4-1-14(2-5-16)11-26-18-9-15(3-6-19(18)29-12-20(26)27)21(28)24-8-7-17-10-23-13-25-17/h1-6,9-10,13H,7-8,11-12H2,(H,23,25)(H,24,28)
InChIKeyCMGVFUCUMKQNHM-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.45
Rot. Bonds6

About 4-[(4-fluorophenyl)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carboxamide

4-[(4-fluorophenyl)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 53023924) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID53023924
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name4-[(4-fluorophenyl)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESO=C(NCCc1cnc[nH]1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CO2
InChIInChI=1S/C21H19FN4O3/c22-16-4-1-14(2-5-16)11-26-18-9-15(3-6-19(18)29-12-20(26)27)21(28)24-8-7-17-10-23-13-25-17/h1-6,9-10,13H,7-8,11-12H2,(H,23,25)(H,24,28)
InChIKeyCMGVFUCUMKQNHM-UHFFFAOYSA-N
XLogP2.45
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carboxamide (CID 53023924) is 4-[(4-fluorophenyl)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carboxamide is O=C(NCCc1cnc[nH]1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CO2.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is CMGVFUCUMKQNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c22-16-4-1-14(2-5-16)11-26-18-9-15(3-6-19(18)29-12-20(26)27)21(28)24-8-7-17-10-23-13-25-17/h1-6,9-10,13H,7-8,11-12H2,(H,23,25)(H,24,28).
What are the key properties of 4-[(4-fluorophenyl)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
4-[(4-fluorophenyl)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 53023924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).