(3S,4R,6S)-2-[(3-fluorophenyl)methyl]-8-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one

C32H29F2N3O4 — CID 155988559

IUPAC(3S,4R,6S)-2-[(3-fluorophenyl)methyl]-8-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one
SMILESO=C(c1cc(-c2ccccc2F)no1)N1CCC[C@]2(C[C@@H](O)[C@H](c3ccccc3)N(Cc3cccc(F)c3)C2=O)C1
InChIInChI=1S/C32H29F2N3O4/c33-23-11-6-8-21(16-23)19-37-29(22-9-2-1-3-10-22)27(38)18-32(31(37)40)14-7-15-36(20-32)30(39)28-17-26(35-41-28)24-12-4-5-13-25(24)34/h1-6,8-13,16-17,27,29,38H,7,14-15,18-20H2/t27-,29+,32+/m1/s1
InChIKeyISYAQNNITSHNPP-IGKQJQGVSA-N
MW557.60 g/mol
LogP5.38
Rot. Bonds5

About (3S,4R,6S)-2-[(3-fluorophenyl)methyl]-8-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one

(3S,4R,6S)-2-[(3-fluorophenyl)methyl]-8-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one (PubChem CID 155988559) has the molecular formula C32H29F2N3O4 and a molecular weight of 557.60 g/mol. Its IUPAC name is (3S,4R,6S)-2-[(3-fluorophenyl)methyl]-8-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name(3S,4R,6S)-2-[(3-fluorophenyl)methyl]-8-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one
PubChem CID155988559
Molecular FormulaC32H29F2N3O4
Molecular Weight557.60 g/mol
Exact Mass557.21
IUPAC Name(3S,4R,6S)-2-[(3-fluorophenyl)methyl]-8-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one
SMILESO=C(c1cc(-c2ccccc2F)no1)N1CCC[C@]2(C[C@@H](O)[C@H](c3ccccc3)N(Cc3cccc(F)c3)C2=O)C1
InChIInChI=1S/C32H29F2N3O4/c33-23-11-6-8-21(16-23)19-37-29(22-9-2-1-3-10-22)27(38)18-32(31(37)40)14-7-15-36(20-32)30(39)28-17-26(35-41-28)24-12-4-5-13-25(24)34/h1-6,8-13,16-17,27,29,38H,7,14-15,18-20H2/t27-,29+,32+/m1/s1
InChIKeyISYAQNNITSHNPP-IGKQJQGVSA-N
XLogP5.38
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.60
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R,6S)-2-[(3-fluorophenyl)methyl]-8-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one with MolForge

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Related Compounds

(3S,4R,6R)-4-hydroxy-2-methyl-3-phenyl-8-(3-propyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one
CID 155988594
[(3R)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methanone
CID 124979913
[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-[(3R,5R)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 155986963
(3S,4R,6R)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one
CID 155988562
[2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methanone
CID 110075989
(3S,4R,6R)-2-(cyclopropylmethyl)-8-[(3-fluoro-2-pyridinyl)methyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one
CID 155989234
(5R)-9-acetyl-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 97490448
5-ethyl-4'-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133069216
[4-(3-chlorophenyl)piperazin-1-yl]-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methanone
CID 17096093
(5R)-7-[(2-fluorophenyl)methyl]-2-(furan-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25446227
3-fluoro-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259427
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 120804819

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-2-[(3-fluorophenyl)methyl]-8-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one?
The IUPAC name of (3S,4R,6S)-2-[(3-fluorophenyl)methyl]-8-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one (CID 155988559) is (3S,4R,6S)-2-[(3-fluorophenyl)methyl]-8-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for (3S,4R,6S)-2-[(3-fluorophenyl)methyl]-8-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for (3S,4R,6S)-2-[(3-fluorophenyl)methyl]-8-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one is O=C(c1cc(-c2ccccc2F)no1)N1CCC[C@]2(C[C@@H](O)[C@H](c3ccccc3)N(Cc3cccc(F)c3)C2=O)C1.
What is the InChIKey of (3S,4R,6S)-2-[(3-fluorophenyl)methyl]-8-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one?
The InChIKey is ISYAQNNITSHNPP-IGKQJQGVSA-N. The full InChI is InChI=1S/C32H29F2N3O4/c33-23-11-6-8-21(16-23)19-37-29(22-9-2-1-3-10-22)27(38)18-32(31(37)40)14-7-15-36(20-32)30(39)28-17-26(35-41-28)24-12-4-5-13-25(24)34/h1-6,8-13,16-17,27,29,38H,7,14-15,18-20H2/t27-,29+,32+/m1/s1.
What are the key properties of (3S,4R,6S)-2-[(3-fluorophenyl)methyl]-8-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one?
(3S,4R,6S)-2-[(3-fluorophenyl)methyl]-8-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one has a molecular weight of 557.60 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-2-[(3-fluorophenyl)methyl]-8-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 155988559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).