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

C22H20F2N4O2 — CID 177351265

IUPAC5,6-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
SMILESCc1cc(C2=C[C@@H]3C[C@H]2N(C(=O)CN2Cc4c(ccc(F)c4F)NC2=O)C3)ccn1
InChIInChI=1S/C22H20F2N4O2/c1-12-6-14(4-5-25-12)15-7-13-8-19(15)28(9-13)20(29)11-27-10-16-18(26-22(27)30)3-2-17(23)21(16)24/h2-7,13,19H,8-11H2,1H3,(H,26,30)/t13-,19-/m1/s1
InChIKeyOSUKIHGYLOXSAR-BFUOFWGJSA-N
MW410.42 g/mol
LogP3.33
Rot. Bonds3

About 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

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 (PubChem CID 177351265) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,6-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
PubChem CID177351265
Molecular FormulaC22H20F2N4O2
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name5,6-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
SMILESCc1cc(C2=C[C@@H]3C[C@H]2N(C(=O)CN2Cc4c(ccc(F)c4F)NC2=O)C3)ccn1
InChIInChI=1S/C22H20F2N4O2/c1-12-6-14(4-5-25-12)15-7-13-8-19(15)28(9-13)20(29)11-27-10-16-18(26-22(27)30)3-2-17(23)21(16)24/h2-7,13,19H,8-11H2,1H3,(H,26,30)/t13-,19-/m1/s1
InChIKeyOSUKIHGYLOXSAR-BFUOFWGJSA-N
XLogP3.33
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
6-fluoro-3-[2-oxo-2-[(1S,4R)-6-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one
CID 177350824
6-fluoro-3-[2-[(1S,4R)-6-(2-methylphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
CID 177351019
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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C2=C[C@@H]3C[C@H]2N(C(=O)CN2Cc4c(ccc(F)c4F)NC2=O)C3)ccn1.
What is the InChIKey of 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?
The InChIKey is OSUKIHGYLOXSAR-BFUOFWGJSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c1-12-6-14(4-5-25-12)15-7-13-8-19(15)28(9-13)20(29)11-27-10-16-18(26-22(27)30)3-2-17(23)21(16)24/h2-7,13,19H,8-11H2,1H3,(H,26,30)/t13-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 410.42 g/mol, XLogP of 3.33, 3 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-[(1R,4S)-6-(2-methyl-4-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 177351265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).