7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[2-(cyclopropanecarbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-5-fluoro-3H-quinazolin-4-one

C26H32FN5O4 — CID 176912134

IUPAC7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[2-(cyclopropanecarbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-5-fluoro-3H-quinazolin-4-one
SMILESCC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CN4CC5(C4)CN(C(=O)C4CC4)C5)nc3c2)CC1
InChIInChI=1S/C26H32FN5O4/c1-16(33)31-6-4-17(5-7-31)11-36-19-8-20(27)23-21(9-19)28-22(29-24(23)34)10-30-12-26(13-30)14-32(15-26)25(35)18-2-3-18/h8-9,17-18H,2-7,10-15H2,1H3,(H,28,29,34)
InChIKeyKPAFAPZPPSUWQI-UHFFFAOYSA-N
MW497.57 g/mol
LogP1.75
Rot. Bonds6

About 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[2-(cyclopropanecarbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-5-fluoro-3H-quinazolin-4-one

7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[2-(cyclopropanecarbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-5-fluoro-3H-quinazolin-4-one (PubChem CID 176912134) has the molecular formula C26H32FN5O4 and a molecular weight of 497.57 g/mol. Its IUPAC name is 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[2-(cyclopropanecarbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-5-fluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[2-(cyclopropanecarbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-5-fluoro-3H-quinazolin-4-one
PubChem CID176912134
Molecular FormulaC26H32FN5O4
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC Name7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[2-(cyclopropanecarbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-5-fluoro-3H-quinazolin-4-one
SMILESCC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CN4CC5(C4)CN(C(=O)C4CC4)C5)nc3c2)CC1
InChIInChI=1S/C26H32FN5O4/c1-16(33)31-6-4-17(5-7-31)11-36-19-8-20(27)23-21(9-19)28-22(29-24(23)34)10-30-12-26(13-30)14-32(15-26)25(35)18-2-3-18/h8-9,17-18H,2-7,10-15H2,1H3,(H,28,29,34)
InChIKeyKPAFAPZPPSUWQI-UHFFFAOYSA-N
XLogP1.75
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[2-(cyclopropanecarbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-5-fluoro-3H-quinazolin-4-one?
The IUPAC name of 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[2-(cyclopropanecarbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-5-fluoro-3H-quinazolin-4-one (CID 176912134) is 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[2-(cyclopropanecarbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-5-fluoro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[2-(cyclopropanecarbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-5-fluoro-3H-quinazolin-4-one?
The canonical SMILES for 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[2-(cyclopropanecarbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-5-fluoro-3H-quinazolin-4-one is CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CN4CC5(C4)CN(C(=O)C4CC4)C5)nc3c2)CC1.
What is the InChIKey of 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[2-(cyclopropanecarbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-5-fluoro-3H-quinazolin-4-one?
The InChIKey is KPAFAPZPPSUWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O4/c1-16(33)31-6-4-17(5-7-31)11-36-19-8-20(27)23-21(9-19)28-22(29-24(23)34)10-30-12-26(13-30)14-32(15-26)25(35)18-2-3-18/h8-9,17-18H,2-7,10-15H2,1H3,(H,28,29,34).
What are the key properties of 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[2-(cyclopropanecarbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-5-fluoro-3H-quinazolin-4-one?
7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[2-(cyclopropanecarbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-5-fluoro-3H-quinazolin-4-one has a molecular weight of 497.57 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[2-(cyclopropanecarbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-5-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 176912134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).