2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one

C23H27FN4O3 — CID 171479821

IUPAC2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one
SMILESO=C(C1CC1)N1CCC2(CC1)CN(c1nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]1)C2
InChIInChI=1S/C23H27FN4O3/c24-17-9-16(31-11-14-1-2-14)10-18-19(17)20(29)26-22(25-18)28-12-23(13-28)5-7-27(8-6-23)21(30)15-3-4-15/h9-10,14-15H,1-8,11-13H2,(H,25,26,29)
InChIKeyICYHYDYTVRSSGQ-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.69
Rot. Bonds5

About 2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one

2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one (PubChem CID 171479821) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one
PubChem CID171479821
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one
SMILESO=C(C1CC1)N1CCC2(CC1)CN(c1nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]1)C2
InChIInChI=1S/C23H27FN4O3/c24-17-9-16(31-11-14-1-2-14)10-18-19(17)20(29)26-22(25-18)28-12-23(13-28)5-7-27(8-6-23)21(30)15-3-4-15/h9-10,14-15H,1-8,11-13H2,(H,25,26,29)
InChIKeyICYHYDYTVRSSGQ-UHFFFAOYSA-N
XLogP2.69
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one?
The IUPAC name of 2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one (CID 171479821) is 2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one?
The canonical SMILES for 2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one is O=C(C1CC1)N1CCC2(CC1)CN(c1nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]1)C2.
What is the InChIKey of 2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one?
The InChIKey is ICYHYDYTVRSSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3/c24-17-9-16(31-11-14-1-2-14)10-18-19(17)20(29)26-22(25-18)28-12-23(13-28)5-7-27(8-6-23)21(30)15-3-4-15/h9-10,14-15H,1-8,11-13H2,(H,25,26,29).
What are the key properties of 2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one?
2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one has a molecular weight of 426.49 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 171479821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).