methyl 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-2-methylpiperidine-3-carboxylate

C22H20Cl2FN3O2 — CID 134210631

IUPACmethyl 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-2-methylpiperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2ncnc3c(F)ccc(-c4ccc(Cl)c(Cl)c4)c23)C1C
InChIInChI=1S/C22H20Cl2FN3O2/c1-12-14(22(29)30-2)4-3-9-28(12)21-19-15(13-5-7-16(23)17(24)10-13)6-8-18(25)20(19)26-11-27-21/h5-8,10-12,14H,3-4,9H2,1-2H3
InChIKeyFSOZMIBVGMGEIX-UHFFFAOYSA-N
MW448.33 g/mol
LogP5.52
Rot. Bonds3

About methyl 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-2-methylpiperidine-3-carboxylate

methyl 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-2-methylpiperidine-3-carboxylate (PubChem CID 134210631) has the molecular formula C22H20Cl2FN3O2 and a molecular weight of 448.33 g/mol. Its IUPAC name is methyl 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-2-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-2-methylpiperidine-3-carboxylate
PubChem CID134210631
Molecular FormulaC22H20Cl2FN3O2
Molecular Weight448.33 g/mol
Exact Mass447.09
IUPAC Namemethyl 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-2-methylpiperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2ncnc3c(F)ccc(-c4ccc(Cl)c(Cl)c4)c23)C1C
InChIInChI=1S/C22H20Cl2FN3O2/c1-12-14(22(29)30-2)4-3-9-28(12)21-19-15(13-5-7-16(23)17(24)10-13)6-8-18(25)20(19)26-11-27-21/h5-8,10-12,14H,3-4,9H2,1-2H3
InChIKeyFSOZMIBVGMGEIX-UHFFFAOYSA-N
XLogP5.52
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.33
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-2-methylpiperidine-3-carboxylate?
The IUPAC name of methyl 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-2-methylpiperidine-3-carboxylate (CID 134210631) is methyl 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-2-methylpiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-2-methylpiperidine-3-carboxylate?
The canonical SMILES for methyl 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-2-methylpiperidine-3-carboxylate is COC(=O)C1CCCN(c2ncnc3c(F)ccc(-c4ccc(Cl)c(Cl)c4)c23)C1C.
What is the InChIKey of methyl 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-2-methylpiperidine-3-carboxylate?
The InChIKey is FSOZMIBVGMGEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN3O2/c1-12-14(22(29)30-2)4-3-9-28(12)21-19-15(13-5-7-16(23)17(24)10-13)6-8-18(25)20(19)26-11-27-21/h5-8,10-12,14H,3-4,9H2,1-2H3.
What are the key properties of methyl 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-2-methylpiperidine-3-carboxylate?
methyl 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-2-methylpiperidine-3-carboxylate has a molecular weight of 448.33 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-2-methylpiperidine-3-carboxylate is sourced from PubChem (CID 134210631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).