(4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride

C12H14Cl2FNO3 — CID 171185379

IUPAC(4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCCOc1c(F)cc([C@H]2CCOC(=O)N2)cc1Cl.Cl
InChIInChI=1S/C12H13ClFNO3.ClH/c1-2-17-11-8(13)5-7(6-9(11)14)10-3-4-18-12(16)15-10;/h5-6,10H,2-4H2,1H3,(H,15,16);1H/t10-;/m1./s1
InChIKeyBSSFAWLAKVUVLN-HNCPQSOCSA-N
MW310.15 g/mol
LogP3.47
Rot. Bonds3

About (4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride

(4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171185379) has the molecular formula C12H14Cl2FNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is (4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
PubChem CID171185379
Molecular FormulaC12H14Cl2FNO3
Molecular Weight310.15 g/mol
Exact Mass309.03
IUPAC Name(4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCCOc1c(F)cc([C@H]2CCOC(=O)N2)cc1Cl.Cl
InChIInChI=1S/C12H13ClFNO3.ClH/c1-2-17-11-8(13)5-7(6-9(11)14)10-3-4-18-12(16)15-10;/h5-6,10H,2-4H2,1H3,(H,15,16);1H/t10-;/m1./s1
InChIKeyBSSFAWLAKVUVLN-HNCPQSOCSA-N
XLogP3.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3-chloro-4-ethoxy-5-fluorophenyl)pyrrolidine
CID 131358748
(2R)-2-(3-chloro-4-ethoxy-5-fluorophenyl)piperidine
CID 171195734
(4R)-4-(3,5-difluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184997
(4R)-4-(3,4-dichlorophenyl)-1,3-oxazinan-2-one
CID 171184906
(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3-oxazinan-2-one
CID 171185353
(4R)-4-(3-fluoro-4-methylphenyl)-1,3-oxazinan-2-one
CID 171185070
(4R)-4-(4-chloro-3-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185245
(4S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171186001
(4S)-4-(4-chloro-2,6-difluorophenyl)-1,3-oxazinan-2-one
CID 171185912
(4S)-4-(3-fluoro-4-hydroxyphenyl)-1,3-oxazinan-2-one
CID 131593675
(4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171185811
(4R)-4-(5-bromo-2-ethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185097

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride (CID 171185379) is (4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride is CCOc1c(F)cc([C@H]2CCOC(=O)N2)cc1Cl.Cl.
What is the InChIKey of (4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is BSSFAWLAKVUVLN-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H13ClFNO3.ClH/c1-2-17-11-8(13)5-7(6-9(11)14)10-3-4-18-12(16)15-10;/h5-6,10H,2-4H2,1H3,(H,15,16);1H/t10-;/m1./s1.
What are the key properties of (4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride?
(4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 310.15 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171185379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).