(3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-[(4-methoxyphenyl)methoxy]-1-oxa-6-azaspiro[2.5]octane

C20H20ClF2NO3 — CID 118903988

IUPAC(3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-[(4-methoxyphenyl)methoxy]-1-oxa-6-azaspiro[2.5]octane
SMILESCOc1ccc(CO[C@@H]2CN(c3c(F)cc(Cl)cc3F)CC[C@]23CO3)cc1
InChIInChI=1S/C20H20ClF2NO3/c1-25-15-4-2-13(3-5-15)11-26-18-10-24(7-6-20(18)12-27-20)19-16(22)8-14(21)9-17(19)23/h2-5,8-9,18H,6-7,10-12H2,1H3/t18-,20+/m1/s1
InChIKeyPYOVSYVEVRACIE-QUCCMNQESA-N
MW395.83 g/mol
LogP4.19
Rot. Bonds5

About (3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-[(4-methoxyphenyl)methoxy]-1-oxa-6-azaspiro[2.5]octane

(3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-[(4-methoxyphenyl)methoxy]-1-oxa-6-azaspiro[2.5]octane (PubChem CID 118903988) has the molecular formula C20H20ClF2NO3 and a molecular weight of 395.83 g/mol. Its IUPAC name is (3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-[(4-methoxyphenyl)methoxy]-1-oxa-6-azaspiro[2.5]octane.

Molecular Properties

Compound Name(3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-[(4-methoxyphenyl)methoxy]-1-oxa-6-azaspiro[2.5]octane
PubChem CID118903988
Molecular FormulaC20H20ClF2NO3
Molecular Weight395.83 g/mol
Exact Mass395.11
IUPAC Name(3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-[(4-methoxyphenyl)methoxy]-1-oxa-6-azaspiro[2.5]octane
SMILESCOc1ccc(CO[C@@H]2CN(c3c(F)cc(Cl)cc3F)CC[C@]23CO3)cc1
InChIInChI=1S/C20H20ClF2NO3/c1-25-15-4-2-13(3-5-15)11-26-18-10-24(7-6-20(18)12-27-20)19-16(22)8-14(21)9-17(19)23/h2-5,8-9,18H,6-7,10-12H2,1H3/t18-,20+/m1/s1
InChIKeyPYOVSYVEVRACIE-QUCCMNQESA-N
XLogP4.19
TPSA34.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.83
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2,6-difluorophenyl)-3-[(4-methoxyphenyl)methoxy]piperidin-4-one
CID 118904251
5-[[4-amino-1-(4-chloro-2,6-difluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118904161
4-(4-chlorophenyl)-4-hydroxy-3-[(4-methoxyphenyl)methoxy]piperidine-1-carboxylate
CID 22126807
8-chloro-5-[[1-(4-chloro-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]methylamino]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118904117
2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid
CID 137369911
3-chloro-1-[(4-methoxyphenyl)methoxy]spiro[3.5]nonane
CID 66344469
3-[(4-methoxyphenyl)methoxy]-1-methylazetidine
CID 20517347
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427
1-[(4-methoxyphenyl)methoxy]spiro[3.6]decan-3-one
CID 66367641
5-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,4-dichloro-5-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 140808496
5-[[4-amino-1-(4-chloro-2-fluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118903952
1-[3-chloro-5-[(4-methoxyphenyl)methoxy]phenyl]piperazine
CID 18545431

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-[(4-methoxyphenyl)methoxy]-1-oxa-6-azaspiro[2.5]octane?
The IUPAC name of (3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-[(4-methoxyphenyl)methoxy]-1-oxa-6-azaspiro[2.5]octane (CID 118903988) is (3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-[(4-methoxyphenyl)methoxy]-1-oxa-6-azaspiro[2.5]octane.
What is the SMILES notation for (3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-[(4-methoxyphenyl)methoxy]-1-oxa-6-azaspiro[2.5]octane?
The canonical SMILES for (3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-[(4-methoxyphenyl)methoxy]-1-oxa-6-azaspiro[2.5]octane is COc1ccc(CO[C@@H]2CN(c3c(F)cc(Cl)cc3F)CC[C@]23CO3)cc1.
What is the InChIKey of (3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-[(4-methoxyphenyl)methoxy]-1-oxa-6-azaspiro[2.5]octane?
The InChIKey is PYOVSYVEVRACIE-QUCCMNQESA-N. The full InChI is InChI=1S/C20H20ClF2NO3/c1-25-15-4-2-13(3-5-15)11-26-18-10-24(7-6-20(18)12-27-20)19-16(22)8-14(21)9-17(19)23/h2-5,8-9,18H,6-7,10-12H2,1H3/t18-,20+/m1/s1.
What are the key properties of (3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-[(4-methoxyphenyl)methoxy]-1-oxa-6-azaspiro[2.5]octane?
(3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-[(4-methoxyphenyl)methoxy]-1-oxa-6-azaspiro[2.5]octane has a molecular weight of 395.83 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-(4-chloro-2,6-difluorophenyl)-4-[(4-methoxyphenyl)methoxy]-1-oxa-6-azaspiro[2.5]octane is sourced from PubChem (CID 118903988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).