(3,4-difluoro-2-methylphenyl)-[2-(2-fluoro-3,5-dimethoxybenzoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone

C30H29F3N2O4 — CID 171684131

IUPAC(3,4-difluoro-2-methylphenyl)-[2-(2-fluoro-3,5-dimethoxybenzoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone
SMILESCOc1cc(OC)c(F)c(C(=O)N2Cc3ccccc3C3(CCN(C(=O)c4ccc(F)c(F)c4C)CC3)C2)c1
InChIInChI=1S/C30H29F3N2O4/c1-18-21(8-9-24(31)26(18)32)28(36)34-12-10-30(11-13-34)17-35(16-19-6-4-5-7-23(19)30)29(37)22-14-20(38-2)15-25(39-3)27(22)33/h4-9,14-15H,10-13,16-17H2,1-3H3
InChIKeyAXVOBDGSXJASHA-UHFFFAOYSA-N
MW538.57 g/mol
LogP5.26
Rot. Bonds4

About (3,4-difluoro-2-methylphenyl)-[2-(2-fluoro-3,5-dimethoxybenzoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone

(3,4-difluoro-2-methylphenyl)-[2-(2-fluoro-3,5-dimethoxybenzoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone (PubChem CID 171684131) has the molecular formula C30H29F3N2O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is (3,4-difluoro-2-methylphenyl)-[2-(2-fluoro-3,5-dimethoxybenzoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(3,4-difluoro-2-methylphenyl)-[2-(2-fluoro-3,5-dimethoxybenzoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone
PubChem CID171684131
Molecular FormulaC30H29F3N2O4
Molecular Weight538.57 g/mol
Exact Mass538.21
IUPAC Name(3,4-difluoro-2-methylphenyl)-[2-(2-fluoro-3,5-dimethoxybenzoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone
SMILESCOc1cc(OC)c(F)c(C(=O)N2Cc3ccccc3C3(CCN(C(=O)c4ccc(F)c(F)c4C)CC3)C2)c1
InChIInChI=1S/C30H29F3N2O4/c1-18-21(8-9-24(31)26(18)32)28(36)34-12-10-30(11-13-34)17-35(16-19-6-4-5-7-23(19)30)29(37)22-14-20(38-2)15-25(39-3)27(22)33/h4-9,14-15H,10-13,16-17H2,1-3H3
InChIKeyAXVOBDGSXJASHA-UHFFFAOYSA-N
XLogP5.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3,4-difluoro-2-methylphenyl)-[2-(2-fluoro-3,5-dimethoxybenzoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,4-difluoro-2-methylphenyl)-[2-(2-fluoro-3,5-dimethoxybenzoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (3,4-difluoro-2-methylphenyl)-[2-(2-fluoro-3,5-dimethoxybenzoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone (CID 171684131) is (3,4-difluoro-2-methylphenyl)-[2-(2-fluoro-3,5-dimethoxybenzoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (3,4-difluoro-2-methylphenyl)-[2-(2-fluoro-3,5-dimethoxybenzoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (3,4-difluoro-2-methylphenyl)-[2-(2-fluoro-3,5-dimethoxybenzoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone is COc1cc(OC)c(F)c(C(=O)N2Cc3ccccc3C3(CCN(C(=O)c4ccc(F)c(F)c4C)CC3)C2)c1.
What is the InChIKey of (3,4-difluoro-2-methylphenyl)-[2-(2-fluoro-3,5-dimethoxybenzoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone?
The InChIKey is AXVOBDGSXJASHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O4/c1-18-21(8-9-24(31)26(18)32)28(36)34-12-10-30(11-13-34)17-35(16-19-6-4-5-7-23(19)30)29(37)22-14-20(38-2)15-25(39-3)27(22)33/h4-9,14-15H,10-13,16-17H2,1-3H3.
What are the key properties of (3,4-difluoro-2-methylphenyl)-[2-(2-fluoro-3,5-dimethoxybenzoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone?
(3,4-difluoro-2-methylphenyl)-[2-(2-fluoro-3,5-dimethoxybenzoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone has a molecular weight of 538.57 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluoro-2-methylphenyl)-[2-(2-fluoro-3,5-dimethoxybenzoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 171684131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).