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

C20H17F2N5O2 — CID 177351008

IUPAC5,6-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
SMILESO=C1Nc2ccc(F)c(F)c2CN1CC(=O)N1C[C@@H]2C=C(c3ccnnc3)[C@H]1C2
InChIInChI=1S/C20H17F2N5O2/c21-15-1-2-16-14(19(15)22)9-26(20(29)25-16)10-18(28)27-8-11-5-13(17(27)6-11)12-3-4-23-24-7-12/h1-5,7,11,17H,6,8-10H2,(H,25,29)/t11-,17-/m1/s1
InChIKeyBFYSOSBBFNFDIG-PIGZYNQJSA-N
MW397.39 g/mol
LogP2.42
Rot. Bonds3

About 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

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 (PubChem CID 177351008) has the molecular formula C20H17F2N5O2 and a molecular weight of 397.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,6-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
PubChem CID177351008
Molecular FormulaC20H17F2N5O2
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name5,6-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
SMILESO=C1Nc2ccc(F)c(F)c2CN1CC(=O)N1C[C@@H]2C=C(c3ccnnc3)[C@H]1C2
InChIInChI=1S/C20H17F2N5O2/c21-15-1-2-16-14(19(15)22)9-26(20(29)25-16)10-18(28)27-8-11-5-13(17(27)6-11)12-3-4-23-24-7-12/h1-5,7,11,17H,6,8-10H2,(H,25,29)/t11-,17-/m1/s1
InChIKeyBFYSOSBBFNFDIG-PIGZYNQJSA-N
XLogP2.42
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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-(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-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-(6-methoxy-4-methyl-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
CID 177350890
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
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
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-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
2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetic acid
CID 171497653
5,6-difluoro-3-[2-oxo-2-[(1S,4R)-5-[2-(trifluoromethoxy)phenyl]-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one
CID 177350783

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1Nc2ccc(F)c(F)c2CN1CC(=O)N1C[C@@H]2C=C(c3ccnnc3)[C@H]1C2.
What is the InChIKey of 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?
The InChIKey is BFYSOSBBFNFDIG-PIGZYNQJSA-N. The full InChI is InChI=1S/C20H17F2N5O2/c21-15-1-2-16-14(19(15)22)9-26(20(29)25-16)10-18(28)27-8-11-5-13(17(27)6-11)12-3-4-23-24-7-12/h1-5,7,11,17H,6,8-10H2,(H,25,29)/t11-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 397.39 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177351008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).