8-(4-fluorobenzoyl)-4-methyl-4-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C27H26FN3O3 — CID 134810738

IUPAC8-(4-fluorobenzoyl)-4-methyl-4-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC1(c2ccccc2)N(Cc2cccnc2)C(=O)OC12CCN(C(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C27H26FN3O3/c1-26(22-7-3-2-4-8-22)27(34-25(33)31(26)19-20-6-5-15-29-18-20)13-16-30(17-14-27)24(32)21-9-11-23(28)12-10-21/h2-12,15,18H,13-14,16-17,19H2,1H3
InChIKeyWNBFPHUXLHSPIF-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.76
Rot. Bonds4

About 8-(4-fluorobenzoyl)-4-methyl-4-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-(4-fluorobenzoyl)-4-methyl-4-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 134810738) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 8-(4-fluorobenzoyl)-4-methyl-4-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(4-fluorobenzoyl)-4-methyl-4-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID134810738
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name8-(4-fluorobenzoyl)-4-methyl-4-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC1(c2ccccc2)N(Cc2cccnc2)C(=O)OC12CCN(C(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C27H26FN3O3/c1-26(22-7-3-2-4-8-22)27(34-25(33)31(26)19-20-6-5-15-29-18-20)13-16-30(17-14-27)24(32)21-9-11-23(28)12-10-21/h2-12,15,18H,13-14,16-17,19H2,1H3
InChIKeyWNBFPHUXLHSPIF-UHFFFAOYSA-N
XLogP4.76
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorobenzoyl)-4-methyl-4-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(4-fluorobenzoyl)-4-methyl-4-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 134810738) is 8-(4-fluorobenzoyl)-4-methyl-4-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(4-fluorobenzoyl)-4-methyl-4-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(4-fluorobenzoyl)-4-methyl-4-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC1(c2ccccc2)N(Cc2cccnc2)C(=O)OC12CCN(C(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of 8-(4-fluorobenzoyl)-4-methyl-4-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is WNBFPHUXLHSPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-26(22-7-3-2-4-8-22)27(34-25(33)31(26)19-20-6-5-15-29-18-20)13-16-30(17-14-27)24(32)21-9-11-23(28)12-10-21/h2-12,15,18H,13-14,16-17,19H2,1H3.
What are the key properties of 8-(4-fluorobenzoyl)-4-methyl-4-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-(4-fluorobenzoyl)-4-methyl-4-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 459.52 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorobenzoyl)-4-methyl-4-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 134810738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).