3-[3-[(2-fluorophenyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile

C29H26FN3O3 — CID 134810859

IUPAC3-[3-[(2-fluorophenyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile
SMILESCC1(c2ccccc2)N(Cc2ccccc2F)C(=O)OC12CCN(C(=O)c1cccc(C#N)c1)CC2
InChIInChI=1S/C29H26FN3O3/c1-28(24-11-3-2-4-12-24)29(36-27(35)33(28)20-23-9-5-6-13-25(23)30)14-16-32(17-15-29)26(34)22-10-7-8-21(18-22)19-31/h2-13,18H,14-17,20H2,1H3
InChIKeyMBMWFRDBHAWQLZ-UHFFFAOYSA-N
MW483.54 g/mol
LogP5.24
Rot. Bonds4

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

3-[3-[(2-fluorophenyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile (PubChem CID 134810859) has the molecular formula C29H26FN3O3 and a molecular weight of 483.54 g/mol. Its IUPAC name is 3-[3-[(2-fluorophenyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(2-fluorophenyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile
PubChem CID134810859
Molecular FormulaC29H26FN3O3
Molecular Weight483.54 g/mol
Exact Mass483.20
IUPAC Name3-[3-[(2-fluorophenyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile
SMILESCC1(c2ccccc2)N(Cc2ccccc2F)C(=O)OC12CCN(C(=O)c1cccc(C#N)c1)CC2
InChIInChI=1S/C29H26FN3O3/c1-28(24-11-3-2-4-12-24)29(36-27(35)33(28)20-23-9-5-6-13-25(23)30)14-16-32(17-15-29)26(34)22-10-7-8-21(18-22)19-31/h2-13,18H,14-17,20H2,1H3
InChIKeyMBMWFRDBHAWQLZ-UHFFFAOYSA-N
XLogP5.24
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-fluorophenyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile?
The IUPAC name of 3-[3-[(2-fluorophenyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile (CID 134810859) is 3-[3-[(2-fluorophenyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile.
What is the SMILES notation for 3-[3-[(2-fluorophenyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile?
The canonical SMILES for 3-[3-[(2-fluorophenyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile is CC1(c2ccccc2)N(Cc2ccccc2F)C(=O)OC12CCN(C(=O)c1cccc(C#N)c1)CC2.
What is the InChIKey of 3-[3-[(2-fluorophenyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile?
The InChIKey is MBMWFRDBHAWQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O3/c1-28(24-11-3-2-4-12-24)29(36-27(35)33(28)20-23-9-5-6-13-25(23)30)14-16-32(17-15-29)26(34)22-10-7-8-21(18-22)19-31/h2-13,18H,14-17,20H2,1H3.
What are the key properties of 3-[3-[(2-fluorophenyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile?
3-[3-[(2-fluorophenyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile has a molecular weight of 483.54 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-fluorophenyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile is sourced from PubChem (CID 134810859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).