2-[7-[(4-fluorophenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetamide

C17H16FN3O3 — CID 82212195

IUPAC2-[7-[(4-fluorophenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESNC(=O)CN1C(=O)COc2cc(NCc3ccc(F)cc3)ccc21
InChIInChI=1S/C17H16FN3O3/c18-12-3-1-11(2-4-12)8-20-13-5-6-14-15(7-13)24-10-17(23)21(14)9-16(19)22/h1-7,20H,8-10H2,(H2,19,22)
InChIKeyWJOPQFXMZWCQRX-UHFFFAOYSA-N
MW329.33 g/mol
LogP1.65
Rot. Bonds5

About 2-[7-[(4-fluorophenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetamide

2-[7-[(4-fluorophenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 82212195) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is 2-[7-[(4-fluorophenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound Name2-[7-[(4-fluorophenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetamide
PubChem CID82212195
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name2-[7-[(4-fluorophenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESNC(=O)CN1C(=O)COc2cc(NCc3ccc(F)cc3)ccc21
InChIInChI=1S/C17H16FN3O3/c18-12-3-1-11(2-4-12)8-20-13-5-6-14-15(7-13)24-10-17(23)21(14)9-16(19)22/h1-7,20H,8-10H2,(H2,19,22)
InChIKeyWJOPQFXMZWCQRX-UHFFFAOYSA-N
XLogP1.65
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(4-fluorophenyl)methylamino]-4-methyl-1,4-benzoxazin-3-one
CID 24886668
2-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 21277886
7-[(4-methoxyphenyl)methylamino]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 94946596
7-[(4-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24867130
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 55687904
7-(benzylamino)-4-methyl-1,4-benzoxazin-3-one
CID 82212148
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 143616065
N-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]sulfamoyl]phenyl]acetamide
CID 3231773
4-ethyl-7-[(2-fluorophenyl)methylamino]-1,4-benzoxazin-3-one
CID 82212203
2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 70898644
7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 82338494
2-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N-carbamoylacetamide
CID 62987720

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-fluorophenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of 2-[7-[(4-fluorophenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 82212195) is 2-[7-[(4-fluorophenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for 2-[7-[(4-fluorophenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for 2-[7-[(4-fluorophenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetamide is NC(=O)CN1C(=O)COc2cc(NCc3ccc(F)cc3)ccc21.
What is the InChIKey of 2-[7-[(4-fluorophenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is WJOPQFXMZWCQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c18-12-3-1-11(2-4-12)8-20-13-5-6-14-15(7-13)24-10-17(23)21(14)9-16(19)22/h1-7,20H,8-10H2,(H2,19,22).
What are the key properties of 2-[7-[(4-fluorophenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
2-[7-[(4-fluorophenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 329.33 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-fluorophenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 82212195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).