(3S,4R,6R)-2-(cyclopropylmethyl)-8-[(3-fluoro-2-pyridinyl)methyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one

C25H30FN3O2 — CID 155989234

IUPAC(3S,4R,6R)-2-(cyclopropylmethyl)-8-[(3-fluoro-2-pyridinyl)methyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(CC2CC2)[C@@H](c2ccccc2)[C@H](O)C[C@@]12CCCN(Cc1ncccc1F)C2
InChIInChI=1S/C25H30FN3O2/c26-20-8-4-12-27-21(20)16-28-13-5-11-25(17-28)14-22(30)23(19-6-2-1-3-7-19)29(24(25)31)15-18-9-10-18/h1-4,6-8,12,18,22-23,30H,5,9-11,13-17H2/t22-,23+,25-/m1/s1
InChIKeyQFMWONZFZHIWLB-GIFXNVAJSA-N
MW423.53 g/mol
LogP3.55
Rot. Bonds5

About (3S,4R,6R)-2-(cyclopropylmethyl)-8-[(3-fluoro-2-pyridinyl)methyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one

(3S,4R,6R)-2-(cyclopropylmethyl)-8-[(3-fluoro-2-pyridinyl)methyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one (PubChem CID 155989234) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is (3S,4R,6R)-2-(cyclopropylmethyl)-8-[(3-fluoro-2-pyridinyl)methyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name(3S,4R,6R)-2-(cyclopropylmethyl)-8-[(3-fluoro-2-pyridinyl)methyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one
PubChem CID155989234
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name(3S,4R,6R)-2-(cyclopropylmethyl)-8-[(3-fluoro-2-pyridinyl)methyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(CC2CC2)[C@@H](c2ccccc2)[C@H](O)C[C@@]12CCCN(Cc1ncccc1F)C2
InChIInChI=1S/C25H30FN3O2/c26-20-8-4-12-27-21(20)16-28-13-5-11-25(17-28)14-22(30)23(19-6-2-1-3-7-19)29(24(25)31)15-18-9-10-18/h1-4,6-8,12,18,22-23,30H,5,9-11,13-17H2/t22-,23+,25-/m1/s1
InChIKeyQFMWONZFZHIWLB-GIFXNVAJSA-N
XLogP3.55
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,6S)-2-benzyl-4-ethoxy-8-[(3-fluoro-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 155988632
(3S,4R,6S)-4-hydroxy-3-phenyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one
CID 155988433
3-[1-[(3-fluoro-2-pyridinyl)methyl]-3-methoxypiperidin-3-yl]-N,N-dimethylpropanamide
CID 132776743
(3S)-2-benzyl-8-[(3-fluoro-2-pyridinyl)methyl]-3-[(R)-hydroxy(phenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 155988631
N-cyclohexyl-2-[(3S,4R,6R)-4-hydroxy-2-methyl-1-oxo-3-phenyl-2,8-diazaspiro[5.5]undecan-8-yl]-N-methylacetamide
CID 155988476
(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
(5S)-2-[(2-amino-3-pyridinyl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97141834
(3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-3-methyl-4-phenoxypiperidin-3-ol
CID 110145963
(5S,6S)-9-[(3-fluoro-2-pyridinyl)methyl]-6-phenylmethoxy-1-oxa-9-azaspiro[4.5]decane
CID 110159382
9-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131657343
2-(cyclopropylmethyl)-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155843233
(5S)-7-(cyclopropylmethyl)-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 26407443

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-2-(cyclopropylmethyl)-8-[(3-fluoro-2-pyridinyl)methyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one?
The IUPAC name of (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) is (3S,4R,6R)-2-(cyclopropylmethyl)-8-[(3-fluoro-2-pyridinyl)methyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for (3S,4R,6R)-2-(cyclopropylmethyl)-8-[(3-fluoro-2-pyridinyl)methyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for (3S,4R,6R)-2-(cyclopropylmethyl)-8-[(3-fluoro-2-pyridinyl)methyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one is O=C1N(CC2CC2)[C@@H](c2ccccc2)[C@H](O)C[C@@]12CCCN(Cc1ncccc1F)C2.
What is the InChIKey of (3S,4R,6R)-2-(cyclopropylmethyl)-8-[(3-fluoro-2-pyridinyl)methyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one?
The InChIKey is QFMWONZFZHIWLB-GIFXNVAJSA-N. The full InChI is InChI=1S/C25H30FN3O2/c26-20-8-4-12-27-21(20)16-28-13-5-11-25(17-28)14-22(30)23(19-6-2-1-3-7-19)29(24(25)31)15-18-9-10-18/h1-4,6-8,12,18,22-23,30H,5,9-11,13-17H2/t22-,23+,25-/m1/s1.
What are the key properties of (3S,4R,6R)-2-(cyclopropylmethyl)-8-[(3-fluoro-2-pyridinyl)methyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one?
(3S,4R,6R)-2-(cyclopropylmethyl)-8-[(3-fluoro-2-pyridinyl)methyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one has a molecular weight of 423.53 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-2-(cyclopropylmethyl)-8-[(3-fluoro-2-pyridinyl)methyl]-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 155989234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).