(4R,5S)-2-[2-(2-fluorophenoxy)pyridine-4-carbonyl]-4-phenyl-2,6-diazaspiro[4.6]undecan-7-one

C27H26FN3O3 — CID 129458876

IUPAC(4R,5S)-2-[2-(2-fluorophenoxy)pyridine-4-carbonyl]-4-phenyl-2,6-diazaspiro[4.6]undecan-7-one
SMILESO=C1CCCC[C@]2(CN(C(=O)c3ccnc(Oc4ccccc4F)c3)C[C@H]2c2ccccc2)N1
InChIInChI=1S/C27H26FN3O3/c28-22-10-4-5-11-23(22)34-25-16-20(13-15-29-25)26(33)31-17-21(19-8-2-1-3-9-19)27(18-31)14-7-6-12-24(32)30-27/h1-5,8-11,13,15-16,21H,6-7,12,14,17-18H2,(H,30,32)/t21-,27+/m0/s1
InChIKeyVMVHYPSHHCVEKR-KDYSTLNUSA-N
MW459.52 g/mol
LogP4.68
Rot. Bonds4

About (4R,5S)-2-[2-(2-fluorophenoxy)pyridine-4-carbonyl]-4-phenyl-2,6-diazaspiro[4.6]undecan-7-one

(4R,5S)-2-[2-(2-fluorophenoxy)pyridine-4-carbonyl]-4-phenyl-2,6-diazaspiro[4.6]undecan-7-one (PubChem CID 129458876) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is (4R,5S)-2-[2-(2-fluorophenoxy)pyridine-4-carbonyl]-4-phenyl-2,6-diazaspiro[4.6]undecan-7-one.

Molecular Properties

Compound Name(4R,5S)-2-[2-(2-fluorophenoxy)pyridine-4-carbonyl]-4-phenyl-2,6-diazaspiro[4.6]undecan-7-one
PubChem CID129458876
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name(4R,5S)-2-[2-(2-fluorophenoxy)pyridine-4-carbonyl]-4-phenyl-2,6-diazaspiro[4.6]undecan-7-one
SMILESO=C1CCCC[C@]2(CN(C(=O)c3ccnc(Oc4ccccc4F)c3)C[C@H]2c2ccccc2)N1
InChIInChI=1S/C27H26FN3O3/c28-22-10-4-5-11-23(22)34-25-16-20(13-15-29-25)26(33)31-17-21(19-8-2-1-3-9-19)27(18-31)14-7-6-12-24(32)30-27/h1-5,8-11,13,15-16,21H,6-7,12,14,17-18H2,(H,30,32)/t21-,27+/m0/s1
InChIKeyVMVHYPSHHCVEKR-KDYSTLNUSA-N
XLogP4.68
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-[2-(2-fluorophenoxy)pyridine-4-carbonyl]-4-phenyl-2,6-diazaspiro[4.6]undecan-7-one?
The IUPAC name of (4R,5S)-2-[2-(2-fluorophenoxy)pyridine-4-carbonyl]-4-phenyl-2,6-diazaspiro[4.6]undecan-7-one (CID 129458876) is (4R,5S)-2-[2-(2-fluorophenoxy)pyridine-4-carbonyl]-4-phenyl-2,6-diazaspiro[4.6]undecan-7-one.
What is the SMILES notation for (4R,5S)-2-[2-(2-fluorophenoxy)pyridine-4-carbonyl]-4-phenyl-2,6-diazaspiro[4.6]undecan-7-one?
The canonical SMILES for (4R,5S)-2-[2-(2-fluorophenoxy)pyridine-4-carbonyl]-4-phenyl-2,6-diazaspiro[4.6]undecan-7-one is O=C1CCCC[C@]2(CN(C(=O)c3ccnc(Oc4ccccc4F)c3)C[C@H]2c2ccccc2)N1.
What is the InChIKey of (4R,5S)-2-[2-(2-fluorophenoxy)pyridine-4-carbonyl]-4-phenyl-2,6-diazaspiro[4.6]undecan-7-one?
The InChIKey is VMVHYPSHHCVEKR-KDYSTLNUSA-N. The full InChI is InChI=1S/C27H26FN3O3/c28-22-10-4-5-11-23(22)34-25-16-20(13-15-29-25)26(33)31-17-21(19-8-2-1-3-9-19)27(18-31)14-7-6-12-24(32)30-27/h1-5,8-11,13,15-16,21H,6-7,12,14,17-18H2,(H,30,32)/t21-,27+/m0/s1.
What are the key properties of (4R,5S)-2-[2-(2-fluorophenoxy)pyridine-4-carbonyl]-4-phenyl-2,6-diazaspiro[4.6]undecan-7-one?
(4R,5S)-2-[2-(2-fluorophenoxy)pyridine-4-carbonyl]-4-phenyl-2,6-diazaspiro[4.6]undecan-7-one has a molecular weight of 459.52 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-[2-(2-fluorophenoxy)pyridine-4-carbonyl]-4-phenyl-2,6-diazaspiro[4.6]undecan-7-one is sourced from PubChem (CID 129458876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).