1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-pyridin-3-ylspiro[1H-quinazoline-2,4'-piperidine]-4-one

C31H28F2N4O2 — CID 90317201

IUPAC1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-pyridin-3-ylspiro[1H-quinazoline-2,4'-piperidine]-4-one
SMILESCOc1ccc(N2C(=O)c3ccc(-c4cccnc4)cc3NC23CCN(Cc2ccc(F)c(F)c2)CC3)cc1
InChIInChI=1S/C31H28F2N4O2/c1-39-25-8-6-24(7-9-25)37-30(38)26-10-5-22(23-3-2-14-34-19-23)18-29(26)35-31(37)12-15-36(16-13-31)20-21-4-11-27(32)28(33)17-21/h2-11,14,17-19,35H,12-13,15-16,20H2,1H3
InChIKeyFDMBSPFGDDGNBM-UHFFFAOYSA-N
MW526.59 g/mol
LogP6.10
Rot. Bonds5

About 1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-pyridin-3-ylspiro[1H-quinazoline-2,4'-piperidine]-4-one

1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-pyridin-3-ylspiro[1H-quinazoline-2,4'-piperidine]-4-one (PubChem CID 90317201) has the molecular formula C31H28F2N4O2 and a molecular weight of 526.59 g/mol. Its IUPAC name is 1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-pyridin-3-ylspiro[1H-quinazoline-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-pyridin-3-ylspiro[1H-quinazoline-2,4'-piperidine]-4-one
PubChem CID90317201
Molecular FormulaC31H28F2N4O2
Molecular Weight526.59 g/mol
Exact Mass526.22
IUPAC Name1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-pyridin-3-ylspiro[1H-quinazoline-2,4'-piperidine]-4-one
SMILESCOc1ccc(N2C(=O)c3ccc(-c4cccnc4)cc3NC23CCN(Cc2ccc(F)c(F)c2)CC3)cc1
InChIInChI=1S/C31H28F2N4O2/c1-39-25-8-6-24(7-9-25)37-30(38)26-10-5-22(23-3-2-14-34-19-23)18-29(26)35-31(37)12-15-36(16-13-31)20-21-4-11-27(32)28(33)17-21/h2-11,14,17-19,35H,12-13,15-16,20H2,1H3
InChIKeyFDMBSPFGDDGNBM-UHFFFAOYSA-N
XLogP6.10
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-pyridin-3-ylspiro[1H-quinazoline-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-pyridin-3-ylspiro[1H-quinazoline-2,4'-piperidine]-4-one (CID 90317201) is 1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-pyridin-3-ylspiro[1H-quinazoline-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-pyridin-3-ylspiro[1H-quinazoline-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-pyridin-3-ylspiro[1H-quinazoline-2,4'-piperidine]-4-one is COc1ccc(N2C(=O)c3ccc(-c4cccnc4)cc3NC23CCN(Cc2ccc(F)c(F)c2)CC3)cc1.
What is the InChIKey of 1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-pyridin-3-ylspiro[1H-quinazoline-2,4'-piperidine]-4-one?
The InChIKey is FDMBSPFGDDGNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N4O2/c1-39-25-8-6-24(7-9-25)37-30(38)26-10-5-22(23-3-2-14-34-19-23)18-29(26)35-31(37)12-15-36(16-13-31)20-21-4-11-27(32)28(33)17-21/h2-11,14,17-19,35H,12-13,15-16,20H2,1H3.
What are the key properties of 1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-pyridin-3-ylspiro[1H-quinazoline-2,4'-piperidine]-4-one?
1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-pyridin-3-ylspiro[1H-quinazoline-2,4'-piperidine]-4-one has a molecular weight of 526.59 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-7-pyridin-3-ylspiro[1H-quinazoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 90317201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).