(4S)-4-(4-fluoro-2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride

C11H13ClFNO3 — CID 171185659

IUPAC(4S)-4-(4-fluoro-2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cc(F)ccc1[C@@H]1CCOC(=O)N1.Cl
InChIInChI=1S/C11H12FNO3.ClH/c1-15-10-6-7(12)2-3-8(10)9-4-5-16-11(14)13-9;/h2-3,6,9H,4-5H2,1H3,(H,13,14);1H/t9-;/m0./s1
InChIKeyANAILBKWPNSMRS-FVGYRXGTSA-N
MW261.68 g/mol
LogP2.43
Rot. Bonds2

About (4S)-4-(4-fluoro-2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride

(4S)-4-(4-fluoro-2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171185659) has the molecular formula C11H13ClFNO3 and a molecular weight of 261.68 g/mol. Its IUPAC name is (4S)-4-(4-fluoro-2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(4-fluoro-2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
PubChem CID171185659
Molecular FormulaC11H13ClFNO3
Molecular Weight261.68 g/mol
Exact Mass261.06
IUPAC Name(4S)-4-(4-fluoro-2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cc(F)ccc1[C@@H]1CCOC(=O)N1.Cl
InChIInChI=1S/C11H12FNO3.ClH/c1-15-10-6-7(12)2-3-8(10)9-4-5-16-11(14)13-9;/h2-3,6,9H,4-5H2,1H3,(H,13,14);1H/t9-;/m0./s1
InChIKeyANAILBKWPNSMRS-FVGYRXGTSA-N
XLogP2.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185520
(4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
CID 171186072
(4R)-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
CID 171185420
(4R)-4-(2,3-dimethoxyphenyl)-1,3-oxazinan-2-one
CID 171184846
(4S)-4-(2,5-difluorophenyl)-1,3-oxazinan-2-one
CID 171185621
(4R)-4-(2,6-difluoro-3-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185407
(4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184854
(4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one
CID 171185345
(4R)-4-(3-fluorophenyl)-1,3-oxazinan-2-one
CID 130642910
(4R)-4-(3,5-difluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184997
(4R)-4-(3-methoxy-4-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185050
(4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185934

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-fluoro-2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(4-fluoro-2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride (CID 171185659) is (4S)-4-(4-fluoro-2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(4-fluoro-2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(4-fluoro-2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride is COc1cc(F)ccc1[C@@H]1CCOC(=O)N1.Cl.
What is the InChIKey of (4S)-4-(4-fluoro-2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is ANAILBKWPNSMRS-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H12FNO3.ClH/c1-15-10-6-7(12)2-3-8(10)9-4-5-16-11(14)13-9;/h2-3,6,9H,4-5H2,1H3,(H,13,14);1H/t9-;/m0./s1.
What are the key properties of (4S)-4-(4-fluoro-2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(4-fluoro-2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 261.68 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-fluoro-2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171185659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).