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

C23H19F4N3O3 — CID 177351255

IUPAC3-[2-[(1R,4S)-5-(2,6-difluoro-4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-5,6-difluoro-1,4-dihydroquinazolin-2-one
SMILESCOc1cc(F)c(C2=C[C@H]3C[C@@H]2CN3C(=O)CN2Cc3c(ccc(F)c3F)NC2=O)c(F)c1
InChIInChI=1S/C23H19F4N3O3/c1-33-13-6-17(25)21(18(26)7-13)14-5-12-4-11(14)8-30(12)20(31)10-29-9-15-19(28-23(29)32)3-2-16(24)22(15)27/h2-3,5-7,11-12H,4,8-10H2,1H3,(H,28,32)/t11-,12-/m1/s1
InChIKeyZOPXLJAGLSCRGS-VXGBXAGGSA-N
MW461.42 g/mol
LogP3.91
Rot. Bonds4

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

3-[2-[(1R,4S)-5-(2,6-difluoro-4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-5,6-difluoro-1,4-dihydroquinazolin-2-one (PubChem CID 177351255) has the molecular formula C23H19F4N3O3 and a molecular weight of 461.42 g/mol. Its IUPAC name is 3-[2-[(1R,4S)-5-(2,6-difluoro-4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-5,6-difluoro-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-[2-[(1R,4S)-5-(2,6-difluoro-4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-5,6-difluoro-1,4-dihydroquinazolin-2-one
PubChem CID177351255
Molecular FormulaC23H19F4N3O3
Molecular Weight461.42 g/mol
Exact Mass461.14
IUPAC Name3-[2-[(1R,4S)-5-(2,6-difluoro-4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-5,6-difluoro-1,4-dihydroquinazolin-2-one
SMILESCOc1cc(F)c(C2=C[C@H]3C[C@@H]2CN3C(=O)CN2Cc3c(ccc(F)c3F)NC2=O)c(F)c1
InChIInChI=1S/C23H19F4N3O3/c1-33-13-6-17(25)21(18(26)7-13)14-5-12-4-11(14)8-30(12)20(31)10-29-9-15-19(28-23(29)32)3-2-16(24)22(15)27/h2-3,5-7,11-12H,4,8-10H2,1H3,(H,28,32)/t11-,12-/m1/s1
InChIKeyZOPXLJAGLSCRGS-VXGBXAGGSA-N
XLogP3.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

5,6-difluoro-3-[2-oxo-2-[(1S,4R)-5-[4-(trifluoromethoxy)phenyl]-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one
CID 177351191
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
4-[(1R,4S)-2-[2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetyl]-2-azabicyclo[2.2.1]hept-5-en-5-yl]benzonitrile
CID 177350934
5,6-difluoro-3-[2-[(1R,4S)-6-(5-methoxy-2-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
CID 177351420
5,6-difluoro-3-[2-[(1R,4S)-6-(2-methoxypyrimidin-5-yl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
CID 177351107
5,6-difluoro-3-[2-[(1R,4S)-6-(2-methoxy-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
CID 177350884
5,6-difluoro-3-[2-oxo-2-[(1R,4S)-6-pyridazin-4-yl-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one
CID 177351008
6-fluoro-3-[2-[(1S,4R)-5-(4-fluorophenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
CID 177351384
5,6-difluoro-3-[2-[(1R,4S)-6-(2-methyl-4-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
CID 177351265
2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetic acid
CID 171497653
5,6-difluoro-3-[2-[(5R)-3-(6-methyl-3-pyridinyl)-6-azabicyclo[3.1.0]hexa-1,3-dien-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
CID 177350942
6-fluoro-3-[2-[6-(2-fluorophenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
CID 177351131

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R,4S)-5-(2,6-difluoro-4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-5,6-difluoro-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-[2-[(1R,4S)-5-(2,6-difluoro-4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-5,6-difluoro-1,4-dihydroquinazolin-2-one (CID 177351255) is 3-[2-[(1R,4S)-5-(2,6-difluoro-4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-5,6-difluoro-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-[2-[(1R,4S)-5-(2,6-difluoro-4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-5,6-difluoro-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-[2-[(1R,4S)-5-(2,6-difluoro-4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-5,6-difluoro-1,4-dihydroquinazolin-2-one is COc1cc(F)c(C2=C[C@H]3C[C@@H]2CN3C(=O)CN2Cc3c(ccc(F)c3F)NC2=O)c(F)c1.
What is the InChIKey of 3-[2-[(1R,4S)-5-(2,6-difluoro-4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-5,6-difluoro-1,4-dihydroquinazolin-2-one?
The InChIKey is ZOPXLJAGLSCRGS-VXGBXAGGSA-N. The full InChI is InChI=1S/C23H19F4N3O3/c1-33-13-6-17(25)21(18(26)7-13)14-5-12-4-11(14)8-30(12)20(31)10-29-9-15-19(28-23(29)32)3-2-16(24)22(15)27/h2-3,5-7,11-12H,4,8-10H2,1H3,(H,28,32)/t11-,12-/m1/s1.
What are the key properties of 3-[2-[(1R,4S)-5-(2,6-difluoro-4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-5,6-difluoro-1,4-dihydroquinazolin-2-one?
3-[2-[(1R,4S)-5-(2,6-difluoro-4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-5,6-difluoro-1,4-dihydroquinazolin-2-one has a molecular weight of 461.42 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R,4S)-5-(2,6-difluoro-4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-5,6-difluoro-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 177351255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).