3-[(2-fluorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C28H29FN2O3 — CID 134808636

IUPAC3-[(2-fluorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC1(c2ccccc2)N(Cc2ccccc2F)C(=O)OC12CCN(Cc1cccc(O)c1)CC2
InChIInChI=1S/C28H29FN2O3/c1-27(23-10-3-2-4-11-23)28(34-26(33)31(27)20-22-9-5-6-13-25(22)29)14-16-30(17-15-28)19-21-8-7-12-24(32)18-21/h2-13,18,32H,14-17,19-20H2,1H3
InChIKeyRQQWJLUAZVIIFW-UHFFFAOYSA-N
MW460.55 g/mol
LogP5.43
Rot. Bonds5

About 3-[(2-fluorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[(2-fluorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 134808636) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID134808636
Molecular FormulaC28H29FN2O3
Molecular Weight460.55 g/mol
Exact Mass460.22
IUPAC Name3-[(2-fluorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC1(c2ccccc2)N(Cc2ccccc2F)C(=O)OC12CCN(Cc1cccc(O)c1)CC2
InChIInChI=1S/C28H29FN2O3/c1-27(23-10-3-2-4-11-23)28(34-26(33)31(27)20-22-9-5-6-13-25(22)29)14-16-30(17-15-28)19-21-8-7-12-24(32)18-21/h2-13,18,32H,14-17,19-20H2,1H3
InChIKeyRQQWJLUAZVIIFW-UHFFFAOYSA-N
XLogP5.43
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 134808636) is 3-[(2-fluorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC1(c2ccccc2)N(Cc2ccccc2F)C(=O)OC12CCN(Cc1cccc(O)c1)CC2.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is RQQWJLUAZVIIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-27(23-10-3-2-4-11-23)28(34-26(33)31(27)20-22-9-5-6-13-25(22)29)14-16-30(17-15-28)19-21-8-7-12-24(32)18-21/h2-13,18,32H,14-17,19-20H2,1H3.
What are the key properties of 3-[(2-fluorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[(2-fluorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 460.55 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 134808636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).