7-fluoro-3-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide

C18H14FN5O3 — CID 146097107

IUPAC7-fluoro-3-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1COc2cc(F)c(C(=O)NCc3ncnn3-c3ccccc3)cc2N1
InChIInChI=1S/C18H14FN5O3/c19-13-7-15-14(23-17(25)9-27-15)6-12(13)18(26)20-8-16-21-10-22-24(16)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,20,26)(H,23,25)
InChIKeyICPQTCYVFAPTAK-UHFFFAOYSA-N
MW367.34 g/mol
LogP1.67
Rot. Bonds4

About 7-fluoro-3-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide

7-fluoro-3-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 146097107) has the molecular formula C18H14FN5O3 and a molecular weight of 367.34 g/mol. Its IUPAC name is 7-fluoro-3-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name7-fluoro-3-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide
PubChem CID146097107
Molecular FormulaC18H14FN5O3
Molecular Weight367.34 g/mol
Exact Mass367.11
IUPAC Name7-fluoro-3-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1COc2cc(F)c(C(=O)NCc3ncnn3-c3ccccc3)cc2N1
InChIInChI=1S/C18H14FN5O3/c19-13-7-15-14(23-17(25)9-27-15)6-12(13)18(26)20-8-16-21-10-22-24(16)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,20,26)(H,23,25)
InChIKeyICPQTCYVFAPTAK-UHFFFAOYSA-N
XLogP1.67
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 7-fluoro-3-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide (CID 146097107) is 7-fluoro-3-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 7-fluoro-3-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 7-fluoro-3-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide is O=C1COc2cc(F)c(C(=O)NCc3ncnn3-c3ccccc3)cc2N1.
What is the InChIKey of 7-fluoro-3-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is ICPQTCYVFAPTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O3/c19-13-7-15-14(23-17(25)9-27-15)6-12(13)18(26)20-8-16-21-10-22-24(16)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,20,26)(H,23,25).
What are the key properties of 7-fluoro-3-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide?
7-fluoro-3-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 367.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 146097107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).