(2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C17H14F2N2O3 — CID 41095791

IUPAC(2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@@H](C(=O)Nc2cc(F)ccc2F)Oc2ccccc21
InChIInChI=1S/C17H14F2N2O3/c1-10(22)21-9-16(24-15-5-3-2-4-14(15)21)17(23)20-13-8-11(18)6-7-12(13)19/h2-8,16H,9H2,1H3,(H,20,23)/t16-/m0/s1
InChIKeyLLWIXIBMNKXWSS-INIZCTEOSA-N
MW332.31 g/mol
LogP2.72
Rot. Bonds2

About (2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 41095791) has the molecular formula C17H14F2N2O3 and a molecular weight of 332.31 g/mol. Its IUPAC name is (2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID41095791
Molecular FormulaC17H14F2N2O3
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name(2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@@H](C(=O)Nc2cc(F)ccc2F)Oc2ccccc21
InChIInChI=1S/C17H14F2N2O3/c1-10(22)21-9-16(24-15-5-3-2-4-14(15)21)17(23)20-13-8-11(18)6-7-12(13)19/h2-8,16H,9H2,1H3,(H,20,23)/t16-/m0/s1
InChIKeyLLWIXIBMNKXWSS-INIZCTEOSA-N
XLogP2.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17398554
4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18104204
4-acetyl-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17499891
(2S)-4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991486
4-acetyl-N-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18194453
(2S)-4-acetyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25402689
(2S)-4-acetyl-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51640478
4-acetyl-N-(3,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43029722
(2S)-4-acetyl-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41323984
4-acetyl-N-(4-carbamoylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 45281354
(2R)-4-acetyl-N-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25340998
(2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946713

Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 41095791) is (2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N1C[C@@H](C(=O)Nc2cc(F)ccc2F)Oc2ccccc21.
What is the InChIKey of (2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is LLWIXIBMNKXWSS-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14F2N2O3/c1-10(22)21-9-16(24-15-5-3-2-4-14(15)21)17(23)20-13-8-11(18)6-7-12(13)19/h2-8,16H,9H2,1H3,(H,20,23)/t16-/m0/s1.
What are the key properties of (2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 332.31 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 41095791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).