1'-[(2,3-difluorophenyl)methyl]-6-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

C20H21F2N3O — CID 46077929

IUPAC1'-[(2,3-difluorophenyl)methyl]-6-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESCc1ccc2c(c1)C(=O)NC1(CCN(Cc3cccc(F)c3F)CC1)N2
InChIInChI=1S/C20H21F2N3O/c1-13-5-6-17-15(11-13)19(26)24-20(23-17)7-9-25(10-8-20)12-14-3-2-4-16(21)18(14)22/h2-6,11,23H,7-10,12H2,1H3,(H,24,26)
InChIKeyBIGOMSAMHQDUFY-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.42
Rot. Bonds2

About 1'-[(2,3-difluorophenyl)methyl]-6-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

1'-[(2,3-difluorophenyl)methyl]-6-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (PubChem CID 46077929) has the molecular formula C20H21F2N3O and a molecular weight of 357.40 g/mol. Its IUPAC name is 1'-[(2,3-difluorophenyl)methyl]-6-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[(2,3-difluorophenyl)methyl]-6-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
PubChem CID46077929
Molecular FormulaC20H21F2N3O
Molecular Weight357.40 g/mol
Exact Mass357.17
IUPAC Name1'-[(2,3-difluorophenyl)methyl]-6-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESCc1ccc2c(c1)C(=O)NC1(CCN(Cc3cccc(F)c3F)CC1)N2
InChIInChI=1S/C20H21F2N3O/c1-13-5-6-17-15(11-13)19(26)24-20(23-17)7-9-25(10-8-20)12-14-3-2-4-16(21)18(14)22/h2-6,11,23H,7-10,12H2,1H3,(H,24,26)
InChIKeyBIGOMSAMHQDUFY-UHFFFAOYSA-N
XLogP3.42
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-[(2,3-difluorophenyl)methyl]-6-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[(2,3-difluorophenyl)methyl]-6-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (CID 46077929) is 1'-[(2,3-difluorophenyl)methyl]-6-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[(2,3-difluorophenyl)methyl]-6-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[(2,3-difluorophenyl)methyl]-6-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is Cc1ccc2c(c1)C(=O)NC1(CCN(Cc3cccc(F)c3F)CC1)N2.
What is the InChIKey of 1'-[(2,3-difluorophenyl)methyl]-6-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The InChIKey is BIGOMSAMHQDUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O/c1-13-5-6-17-15(11-13)19(26)24-20(23-17)7-9-25(10-8-20)12-14-3-2-4-16(21)18(14)22/h2-6,11,23H,7-10,12H2,1H3,(H,24,26).
What are the key properties of 1'-[(2,3-difluorophenyl)methyl]-6-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
1'-[(2,3-difluorophenyl)methyl]-6-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one has a molecular weight of 357.40 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2,3-difluorophenyl)methyl]-6-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 46077929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).