(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)oxan-3-amine

C18H25F2N3O3S — CID 175986959

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)oxan-3-amine
SMILESCS(=O)(=O)N1CCC2(CN([C@H]3CO[C@H](c4cc(F)ccc4F)[C@@H](N)C3)C2)C1
InChIInChI=1S/C18H25F2N3O3S/c1-27(24,25)23-5-4-18(11-23)9-22(10-18)13-7-16(21)17(26-8-13)14-6-12(19)2-3-15(14)20/h2-3,6,13,16-17H,4-5,7-11,21H2,1H3/t13-,16+,17-/m1/s1
InChIKeyBFOVWRAPZGARED-XOKHGSTOSA-N
MW401.48 g/mol
LogP1.09
Rot. Bonds3

About (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)oxan-3-amine

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)oxan-3-amine (PubChem CID 175986959) has the molecular formula C18H25F2N3O3S and a molecular weight of 401.48 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)oxan-3-amine
PubChem CID175986959
Molecular FormulaC18H25F2N3O3S
Molecular Weight401.48 g/mol
Exact Mass401.16
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)oxan-3-amine
SMILESCS(=O)(=O)N1CCC2(CN([C@H]3CO[C@H](c4cc(F)ccc4F)[C@@H](N)C3)C2)C1
InChIInChI=1S/C18H25F2N3O3S/c1-27(24,25)23-5-4-18(11-23)9-22(10-18)13-7-16(21)17(26-8-13)14-6-12(19)2-3-15(14)20/h2-3,6,13,16-17H,4-5,7-11,21H2,1H3/t13-,16+,17-/m1/s1
InChIKeyBFOVWRAPZGARED-XOKHGSTOSA-N
XLogP1.09
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 90102450
5-(2,7-diazaspiro[4.4]nonan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 123814211
methyl 8-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 123332647
[2-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]-cyclopropylmethanone
CID 123266484
5-(2-cyclopentylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)-2-(2-ethyl-5-fluorophenyl)oxan-3-amine
CID 123375365
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
CID 90127826
(2R,3S,5R)-5-[5-(amino-methylidene-oxo-λ6-sulfanyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine
CID 123421978
(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
CID 124583488
8-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-cyclopropyl-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 123486960
2-(2,5-difluorophenyl)-5-[5-(4-fluorophenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]oxan-3-amine
CID 123741205
2-(2,5-difluorophenyl)-5-(1-methyl-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)oxan-3-amine
CID 123288948
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
CID 90127802

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)oxan-3-amine (CID 175986959) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)oxan-3-amine is CS(=O)(=O)N1CCC2(CN([C@H]3CO[C@H](c4cc(F)ccc4F)[C@@H](N)C3)C2)C1.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)oxan-3-amine?
The InChIKey is BFOVWRAPZGARED-XOKHGSTOSA-N. The full InChI is InChI=1S/C18H25F2N3O3S/c1-27(24,25)23-5-4-18(11-23)9-22(10-18)13-7-16(21)17(26-8-13)14-6-12(19)2-3-15(14)20/h2-3,6,13,16-17H,4-5,7-11,21H2,1H3/t13-,16+,17-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)oxan-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)oxan-3-amine has a molecular weight of 401.48 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)oxan-3-amine is sourced from PubChem (CID 175986959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).