3-[[1-(4,5-dimethylhexan-3-yl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(3-hydroxypropoxy)phenyl]-6-(3-fluorophenyl)quinazolin-4-one

C37H45F2N3O3 — CID 143174811

IUPAC3-[[1-(4,5-dimethylhexan-3-yl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(3-hydroxypropoxy)phenyl]-6-(3-fluorophenyl)quinazolin-4-one
SMILESCCC(C(C)C(C)C)N1CCCC(Cn2c(-c3ccc(OCCCO)cc3F)nc3ccc(-c4cccc(F)c4)cc3c2=O)C1
InChIInChI=1S/C37H45F2N3O3/c1-5-35(25(4)24(2)3)41-16-7-9-26(22-41)23-42-36(31-14-13-30(21-33(31)39)45-18-8-17-43)40-34-15-12-28(20-32(34)37(42)44)27-10-6-11-29(38)19-27/h6,10-15,19-21,24-26,35,43H,5,7-9,16-18,22-23H2,1-4H3
InChIKeyMVHSEUXTGCHFSJ-UHFFFAOYSA-N
MW617.78 g/mol
LogP7.55
Rot. Bonds12

About 3-[[1-(4,5-dimethylhexan-3-yl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(3-hydroxypropoxy)phenyl]-6-(3-fluorophenyl)quinazolin-4-one

3-[[1-(4,5-dimethylhexan-3-yl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(3-hydroxypropoxy)phenyl]-6-(3-fluorophenyl)quinazolin-4-one (PubChem CID 143174811) has the molecular formula C37H45F2N3O3 and a molecular weight of 617.78 g/mol. Its IUPAC name is 3-[[1-(4,5-dimethylhexan-3-yl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(3-hydroxypropoxy)phenyl]-6-(3-fluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[1-(4,5-dimethylhexan-3-yl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(3-hydroxypropoxy)phenyl]-6-(3-fluorophenyl)quinazolin-4-one
PubChem CID143174811
Molecular FormulaC37H45F2N3O3
Molecular Weight617.78 g/mol
Exact Mass617.34
IUPAC Name3-[[1-(4,5-dimethylhexan-3-yl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(3-hydroxypropoxy)phenyl]-6-(3-fluorophenyl)quinazolin-4-one
SMILESCCC(C(C)C(C)C)N1CCCC(Cn2c(-c3ccc(OCCCO)cc3F)nc3ccc(-c4cccc(F)c4)cc3c2=O)C1
InChIInChI=1S/C37H45F2N3O3/c1-5-35(25(4)24(2)3)41-16-7-9-26(22-41)23-42-36(31-14-13-30(21-33(31)39)45-18-8-17-43)40-34-15-12-28(20-32(34)37(42)44)27-10-6-11-29(38)19-27/h6,10-15,19-21,24-26,35,43H,5,7-9,16-18,22-23H2,1-4H3
InChIKeyMVHSEUXTGCHFSJ-UHFFFAOYSA-N
XLogP7.55
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.78
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4,5-dimethylhexan-3-yl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(3-hydroxypropoxy)phenyl]-6-(3-fluorophenyl)quinazolin-4-one?
The IUPAC name of 3-[[1-(4,5-dimethylhexan-3-yl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(3-hydroxypropoxy)phenyl]-6-(3-fluorophenyl)quinazolin-4-one (CID 143174811) is 3-[[1-(4,5-dimethylhexan-3-yl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(3-hydroxypropoxy)phenyl]-6-(3-fluorophenyl)quinazolin-4-one.
What is the SMILES notation for 3-[[1-(4,5-dimethylhexan-3-yl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(3-hydroxypropoxy)phenyl]-6-(3-fluorophenyl)quinazolin-4-one?
The canonical SMILES for 3-[[1-(4,5-dimethylhexan-3-yl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(3-hydroxypropoxy)phenyl]-6-(3-fluorophenyl)quinazolin-4-one is CCC(C(C)C(C)C)N1CCCC(Cn2c(-c3ccc(OCCCO)cc3F)nc3ccc(-c4cccc(F)c4)cc3c2=O)C1.
What is the InChIKey of 3-[[1-(4,5-dimethylhexan-3-yl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(3-hydroxypropoxy)phenyl]-6-(3-fluorophenyl)quinazolin-4-one?
The InChIKey is MVHSEUXTGCHFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F2N3O3/c1-5-35(25(4)24(2)3)41-16-7-9-26(22-41)23-42-36(31-14-13-30(21-33(31)39)45-18-8-17-43)40-34-15-12-28(20-32(34)37(42)44)27-10-6-11-29(38)19-27/h6,10-15,19-21,24-26,35,43H,5,7-9,16-18,22-23H2,1-4H3.
What are the key properties of 3-[[1-(4,5-dimethylhexan-3-yl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(3-hydroxypropoxy)phenyl]-6-(3-fluorophenyl)quinazolin-4-one?
3-[[1-(4,5-dimethylhexan-3-yl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(3-hydroxypropoxy)phenyl]-6-(3-fluorophenyl)quinazolin-4-one has a molecular weight of 617.78 g/mol, XLogP of 7.55, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4,5-dimethylhexan-3-yl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(3-hydroxypropoxy)phenyl]-6-(3-fluorophenyl)quinazolin-4-one is sourced from PubChem (CID 143174811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).