2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methylamino]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one

C22H27FN4O3 — CID 176912130

IUPAC2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methylamino]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one
SMILESO=C(C1CC1)N1CCC(CNc2nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]2)CC1
InChIInChI=1S/C22H27FN4O3/c23-17-9-16(30-12-14-1-2-14)10-18-19(17)20(28)26-22(25-18)24-11-13-5-7-27(8-6-13)21(29)15-3-4-15/h9-10,13-15H,1-8,11-12H2,(H2,24,25,26,28)
InChIKeyPPUQZAWCFZOJIY-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.91
Rot. Bonds7

About 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methylamino]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one

2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methylamino]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one (PubChem CID 176912130) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methylamino]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methylamino]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one
PubChem CID176912130
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methylamino]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one
SMILESO=C(C1CC1)N1CCC(CNc2nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]2)CC1
InChIInChI=1S/C22H27FN4O3/c23-17-9-16(30-12-14-1-2-14)10-18-19(17)20(28)26-22(25-18)24-11-13-5-7-27(8-6-13)21(29)15-3-4-15/h9-10,13-15H,1-8,11-12H2,(H2,24,25,26,28)
InChIKeyPPUQZAWCFZOJIY-UHFFFAOYSA-N
XLogP2.91
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methylamino]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one?
The IUPAC name of 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methylamino]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one (CID 176912130) is 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methylamino]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methylamino]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one?
The canonical SMILES for 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methylamino]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one is O=C(C1CC1)N1CCC(CNc2nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methylamino]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one?
The InChIKey is PPUQZAWCFZOJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c23-17-9-16(30-12-14-1-2-14)10-18-19(17)20(28)26-22(25-18)24-11-13-5-7-27(8-6-13)21(29)15-3-4-15/h9-10,13-15H,1-8,11-12H2,(H2,24,25,26,28).
What are the key properties of 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methylamino]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one?
2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methylamino]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one has a molecular weight of 414.48 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methylamino]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 176912130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).