[3-[(3-fluorophenyl)methyl]phenyl]-[5-hydroxy-2-(2-methoxy-4,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone

C33H37FN2O4 — CID 171685037

IUPAC[3-[(3-fluorophenyl)methyl]phenyl]-[5-hydroxy-2-(2-methoxy-4,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESCOc1cc(C)c(C)cc1C(=O)N1CCC(O)C2(CCN(C(=O)c3cccc(Cc4cccc(F)c4)c3)CC2)C1
InChIInChI=1S/C33H37FN2O4/c1-22-16-28(29(40-3)17-23(22)2)32(39)36-13-10-30(37)33(21-36)11-14-35(15-12-33)31(38)26-8-4-6-24(19-26)18-25-7-5-9-27(34)20-25/h4-9,16-17,19-20,30,37H,10-15,18,21H2,1-3H3
InChIKeyLNYVSVIHHNAUIB-UHFFFAOYSA-N
MW544.67 g/mol
LogP5.17
Rot. Bonds5

About [3-[(3-fluorophenyl)methyl]phenyl]-[5-hydroxy-2-(2-methoxy-4,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone

[3-[(3-fluorophenyl)methyl]phenyl]-[5-hydroxy-2-(2-methoxy-4,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone (PubChem CID 171685037) has the molecular formula C33H37FN2O4 and a molecular weight of 544.67 g/mol. Its IUPAC name is [3-[(3-fluorophenyl)methyl]phenyl]-[5-hydroxy-2-(2-methoxy-4,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name[3-[(3-fluorophenyl)methyl]phenyl]-[5-hydroxy-2-(2-methoxy-4,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
PubChem CID171685037
Molecular FormulaC33H37FN2O4
Molecular Weight544.67 g/mol
Exact Mass544.27
IUPAC Name[3-[(3-fluorophenyl)methyl]phenyl]-[5-hydroxy-2-(2-methoxy-4,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESCOc1cc(C)c(C)cc1C(=O)N1CCC(O)C2(CCN(C(=O)c3cccc(Cc4cccc(F)c4)c3)CC2)C1
InChIInChI=1S/C33H37FN2O4/c1-22-16-28(29(40-3)17-23(22)2)32(39)36-13-10-30(37)33(21-36)11-14-35(15-12-33)31(38)26-8-4-6-24(19-26)18-25-7-5-9-27(34)20-25/h4-9,16-17,19-20,30,37H,10-15,18,21H2,1-3H3
InChIKeyLNYVSVIHHNAUIB-UHFFFAOYSA-N
XLogP5.17
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(3-fluorophenyl)methyl]phenyl]-[5-hydroxy-2-(2-methoxy-4,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of [3-[(3-fluorophenyl)methyl]phenyl]-[5-hydroxy-2-(2-methoxy-4,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone (CID 171685037) is [3-[(3-fluorophenyl)methyl]phenyl]-[5-hydroxy-2-(2-methoxy-4,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for [3-[(3-fluorophenyl)methyl]phenyl]-[5-hydroxy-2-(2-methoxy-4,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for [3-[(3-fluorophenyl)methyl]phenyl]-[5-hydroxy-2-(2-methoxy-4,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone is COc1cc(C)c(C)cc1C(=O)N1CCC(O)C2(CCN(C(=O)c3cccc(Cc4cccc(F)c4)c3)CC2)C1.
What is the InChIKey of [3-[(3-fluorophenyl)methyl]phenyl]-[5-hydroxy-2-(2-methoxy-4,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is LNYVSVIHHNAUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN2O4/c1-22-16-28(29(40-3)17-23(22)2)32(39)36-13-10-30(37)33(21-36)11-14-35(15-12-33)31(38)26-8-4-6-24(19-26)18-25-7-5-9-27(34)20-25/h4-9,16-17,19-20,30,37H,10-15,18,21H2,1-3H3.
What are the key properties of [3-[(3-fluorophenyl)methyl]phenyl]-[5-hydroxy-2-(2-methoxy-4,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone?
[3-[(3-fluorophenyl)methyl]phenyl]-[5-hydroxy-2-(2-methoxy-4,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 544.67 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-fluorophenyl)methyl]phenyl]-[5-hydroxy-2-(2-methoxy-4,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 171685037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).