(3S)-2-benzyl-8-[(3-fluoro-2-pyridinyl)methyl]-3-[(R)-hydroxy(phenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one

C28H30FN3O2 — CID 155988631

About (3S)-2-benzyl-8-[(3-fluoro-2-pyridinyl)methyl]-3-[(R)-hydroxy(phenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one

(3S)-2-benzyl-8-[(3-fluoro-2-pyridinyl)methyl]-3-[(R)-hydroxy(phenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 155988631) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is (3S)-2-benzyl-8-[(3-fluoro-2-pyridinyl)methyl]-3-[(R)-hydroxy(phenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: (3S)-2-benzyl-8-[(3-fluoro-2-pyridinyl)methyl]-3-[(R)-hydroxy(phenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 155988631
• Molecular Formula: C28H30FN3O2
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.23
• IUPAC Name: (3S)-2-benzyl-8-[(3-fluoro-2-pyridinyl)methyl]-3-[(R)-hydroxy(phenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
• SMILES: O=C1N(Cc2ccccc2)[C@H]([C@H](O)c2ccccc2)CC12CCN(Cc1ncccc1F)CC2
• InChI: InChI=1S/C28H30FN3O2/c29-23-12-7-15-30-24(23)20-31-16-13-28(14-17-31)18-25(26(33)22-10-5-2-6-11-22)32(27(28)34)19-21-8-3-1-4-9-21/h1-12,15,25-26,33H,13-14,16-20H2/t25-,26+/m0/s1
• InChIKey: QJOIQSOWPFQZQV-IZZNHLLZSA-N
• XLogP: 4.34
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-8-[(3-fluoro-2-pyridinyl)methyl]-3-[(R)-hydroxy(phenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of (3S)-2-benzyl-8-[(3-fluoro-2-pyridinyl)methyl]-3-[(R)-hydroxy(phenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 155988631) is (3S)-2-benzyl-8-[(3-fluoro-2-pyridinyl)methyl]-3-[(R)-hydroxy(phenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for (3S)-2-benzyl-8-[(3-fluoro-2-pyridinyl)methyl]-3-[(R)-hydroxy(phenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for (3S)-2-benzyl-8-[(3-fluoro-2-pyridinyl)methyl]-3-[(R)-hydroxy(phenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is O=C1N(Cc2ccccc2)[C@H]([C@H](O)c2ccccc2)CC12CCN(Cc1ncccc1F)CC2.

What is the InChIKey of (3S)-2-benzyl-8-[(3-fluoro-2-pyridinyl)methyl]-3-[(R)-hydroxy(phenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is QJOIQSOWPFQZQV-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H30FN3O2/c29-23-12-7-15-30-24(23)20-31-16-13-28(14-17-31)18-25(26(33)22-10-5-2-6-11-22)32(27(28)34)19-21-8-3-1-4-9-21/h1-12,15,25-26,33H,13-14,16-20H2/t25-,26+/m0/s1.

What are the key properties of (3S)-2-benzyl-8-[(3-fluoro-2-pyridinyl)methyl]-3-[(R)-hydroxy(phenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?

(3S)-2-benzyl-8-[(3-fluoro-2-pyridinyl)methyl]-3-[(R)-hydroxy(phenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 459.57 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-benzyl-8-[(3-fluoro-2-pyridinyl)methyl]-3-[(R)-hydroxy(phenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 155988631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).