2-[[8-[2-(3-fluorophenyl)acetyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile

C30H28FN3O3 — CID 134808324

IUPAC2-[[8-[2-(3-fluorophenyl)acetyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
SMILESCC1(c2ccccc2)N(Cc2ccccc2C#N)C(=O)OC12CCN(C(=O)Cc1cccc(F)c1)CC2
InChIInChI=1S/C30H28FN3O3/c1-29(25-11-3-2-4-12-25)30(37-28(36)34(29)21-24-10-6-5-9-23(24)20-32)14-16-33(17-15-30)27(35)19-22-8-7-13-26(31)18-22/h2-13,18H,14-17,19,21H2,1H3
InChIKeyMQTHSKJQOOERIH-UHFFFAOYSA-N
MW497.57 g/mol
LogP5.17
Rot. Bonds5

About 2-[[8-[2-(3-fluorophenyl)acetyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile

2-[[8-[2-(3-fluorophenyl)acetyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile (PubChem CID 134808324) has the molecular formula C30H28FN3O3 and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-[[8-[2-(3-fluorophenyl)acetyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[8-[2-(3-fluorophenyl)acetyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
PubChem CID134808324
Molecular FormulaC30H28FN3O3
Molecular Weight497.57 g/mol
Exact Mass497.21
IUPAC Name2-[[8-[2-(3-fluorophenyl)acetyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
SMILESCC1(c2ccccc2)N(Cc2ccccc2C#N)C(=O)OC12CCN(C(=O)Cc1cccc(F)c1)CC2
InChIInChI=1S/C30H28FN3O3/c1-29(25-11-3-2-4-12-25)30(37-28(36)34(29)21-24-10-6-5-9-23(24)20-32)14-16-33(17-15-30)27(35)19-22-8-7-13-26(31)18-22/h2-13,18H,14-17,19,21H2,1H3
InChIKeyMQTHSKJQOOERIH-UHFFFAOYSA-N
XLogP5.17
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[2-(3-fluorophenyl)acetyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[8-[2-(3-fluorophenyl)acetyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile (CID 134808324) is 2-[[8-[2-(3-fluorophenyl)acetyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[8-[2-(3-fluorophenyl)acetyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[8-[2-(3-fluorophenyl)acetyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile is CC1(c2ccccc2)N(Cc2ccccc2C#N)C(=O)OC12CCN(C(=O)Cc1cccc(F)c1)CC2.
What is the InChIKey of 2-[[8-[2-(3-fluorophenyl)acetyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The InChIKey is MQTHSKJQOOERIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O3/c1-29(25-11-3-2-4-12-25)30(37-28(36)34(29)21-24-10-6-5-9-23(24)20-32)14-16-33(17-15-30)27(35)19-22-8-7-13-26(31)18-22/h2-13,18H,14-17,19,21H2,1H3.
What are the key properties of 2-[[8-[2-(3-fluorophenyl)acetyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
2-[[8-[2-(3-fluorophenyl)acetyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile has a molecular weight of 497.57 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[2-(3-fluorophenyl)acetyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile is sourced from PubChem (CID 134808324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).