5,6-difluoro-3-[2-[(1S,4R)-5-(4-fluoro-3-propan-2-yloxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one

C25H24F3N3O3 — CID 177350898

IUPAC5,6-difluoro-3-[2-[(1S,4R)-5-(4-fluoro-3-propan-2-yloxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
SMILESCC(C)Oc1cc(C2=C[C@@H]3C[C@H]2CN3C(=O)CN2Cc3c(ccc(F)c3F)NC2=O)ccc1F
InChIInChI=1S/C25H24F3N3O3/c1-13(2)34-22-8-14(3-4-19(22)26)17-9-16-7-15(17)10-31(16)23(32)12-30-11-18-21(29-25(30)33)6-5-20(27)24(18)28/h3-6,8-9,13,15-16H,7,10-12H2,1-2H3,(H,29,33)/t15-,16-/m0/s1
InChIKeyXXRBWGKPYHGANV-HOTGVXAUSA-N
MW471.48 g/mol
LogP4.55
Rot. Bonds5

About 5,6-difluoro-3-[2-[(1S,4R)-5-(4-fluoro-3-propan-2-yloxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one

5,6-difluoro-3-[2-[(1S,4R)-5-(4-fluoro-3-propan-2-yloxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one (PubChem CID 177350898) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 5,6-difluoro-3-[2-[(1S,4R)-5-(4-fluoro-3-propan-2-yloxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5,6-difluoro-3-[2-[(1S,4R)-5-(4-fluoro-3-propan-2-yloxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
PubChem CID177350898
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name5,6-difluoro-3-[2-[(1S,4R)-5-(4-fluoro-3-propan-2-yloxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
SMILESCC(C)Oc1cc(C2=C[C@@H]3C[C@H]2CN3C(=O)CN2Cc3c(ccc(F)c3F)NC2=O)ccc1F
InChIInChI=1S/C25H24F3N3O3/c1-13(2)34-22-8-14(3-4-19(22)26)17-9-16-7-15(17)10-31(16)23(32)12-30-11-18-21(29-25(30)33)6-5-20(27)24(18)28/h3-6,8-9,13,15-16H,7,10-12H2,1-2H3,(H,29,33)/t15-,16-/m0/s1
InChIKeyXXRBWGKPYHGANV-HOTGVXAUSA-N
XLogP4.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5,6-difluoro-3-[2-[(1S,4R)-5-(4-fluoro-3-propan-2-yloxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-3-[2-[(1S,4R)-5-(4-fluoro-3-propan-2-yloxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 5,6-difluoro-3-[2-[(1S,4R)-5-(4-fluoro-3-propan-2-yloxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one (CID 177350898) is 5,6-difluoro-3-[2-[(1S,4R)-5-(4-fluoro-3-propan-2-yloxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 5,6-difluoro-3-[2-[(1S,4R)-5-(4-fluoro-3-propan-2-yloxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 5,6-difluoro-3-[2-[(1S,4R)-5-(4-fluoro-3-propan-2-yloxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one is CC(C)Oc1cc(C2=C[C@@H]3C[C@H]2CN3C(=O)CN2Cc3c(ccc(F)c3F)NC2=O)ccc1F.
What is the InChIKey of 5,6-difluoro-3-[2-[(1S,4R)-5-(4-fluoro-3-propan-2-yloxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one?
The InChIKey is XXRBWGKPYHGANV-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-13(2)34-22-8-14(3-4-19(22)26)17-9-16-7-15(17)10-31(16)23(32)12-30-11-18-21(29-25(30)33)6-5-20(27)24(18)28/h3-6,8-9,13,15-16H,7,10-12H2,1-2H3,(H,29,33)/t15-,16-/m0/s1.
What are the key properties of 5,6-difluoro-3-[2-[(1S,4R)-5-(4-fluoro-3-propan-2-yloxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one?
5,6-difluoro-3-[2-[(1S,4R)-5-(4-fluoro-3-propan-2-yloxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one has a molecular weight of 471.48 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-3-[2-[(1S,4R)-5-(4-fluoro-3-propan-2-yloxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 177350898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).