(2S)-4-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one

C17H16FNO3 — CID 93052119

IUPAC(2S)-4-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one
SMILESO=C1[C@H](CCO)Oc2ccccc2N1Cc1cccc(F)c1
InChIInChI=1S/C17H16FNO3/c18-13-5-3-4-12(10-13)11-19-14-6-1-2-7-15(14)22-16(8-9-20)17(19)21/h1-7,10,16,20H,8-9,11H2/t16-/m0/s1
InChIKeyFYMSMFIGRDMKCV-INIZCTEOSA-N
MW301.32 g/mol
LogP2.50
Rot. Bonds4

About (2S)-4-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one

(2S)-4-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one (PubChem CID 93052119) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is (2S)-4-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-4-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one
PubChem CID93052119
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name(2S)-4-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one
SMILESO=C1[C@H](CCO)Oc2ccccc2N1Cc1cccc(F)c1
InChIInChI=1S/C17H16FNO3/c18-13-5-3-4-12(10-13)11-19-14-6-1-2-7-15(14)22-16(8-9-20)17(19)21/h1-7,10,16,20H,8-9,11H2/t16-/m0/s1
InChIKeyFYMSMFIGRDMKCV-INIZCTEOSA-N
XLogP2.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 142097409
2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 4278808
4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid
CID 3665015
4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 79698444
4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338571
sodium 2-[2-[4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]benzoate
CID 142097406
methyl 2-[2-[2-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate
CID 67637861
2-ethyl-4-[(2-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 4278813
2-[1-[4-[2-[4-[(3-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine
CID 67623521
N-benzyl-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 46249941
7-amino-4-butyl-2-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 82229031
5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 20878146

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-4-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one (CID 93052119) is (2S)-4-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-4-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-4-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one is O=C1[C@H](CCO)Oc2ccccc2N1Cc1cccc(F)c1.
What is the InChIKey of (2S)-4-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
The InChIKey is FYMSMFIGRDMKCV-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16FNO3/c18-13-5-3-4-12(10-13)11-19-14-6-1-2-7-15(14)22-16(8-9-20)17(19)21/h1-7,10,16,20H,8-9,11H2/t16-/m0/s1.
What are the key properties of (2S)-4-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
(2S)-4-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one has a molecular weight of 301.32 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 93052119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).