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

C22H18F4N4O2 — CID 177350824

IUPAC6-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
SMILESO=C1Nc2ccc(F)cc2CN1CC(=O)N1C[C@H]2C=C(c3ccc(C(F)(F)F)nc3)[C@@H]1C2
InChIInChI=1S/C22H18F4N4O2/c23-15-2-3-17-14(7-15)10-29(21(32)28-17)11-20(31)30-9-12-5-16(18(30)6-12)13-1-4-19(27-8-13)22(24,25)26/h1-5,7-8,12,18H,6,9-11H2,(H,28,32)/t12-,18-/m0/s1
InChIKeyPHDIGDBCPDQCNB-SGTLLEGYSA-N
MW446.40 g/mol
LogP3.90
Rot. Bonds3

About 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

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 (PubChem CID 177350824) has the molecular formula C22H18F4N4O2 and a molecular weight of 446.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID177350824
Molecular FormulaC22H18F4N4O2
Molecular Weight446.40 g/mol
Exact Mass446.14
IUPAC Name6-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
SMILESO=C1Nc2ccc(F)cc2CN1CC(=O)N1C[C@H]2C=C(c3ccc(C(F)(F)F)nc3)[C@@H]1C2
InChIInChI=1S/C22H18F4N4O2/c23-15-2-3-17-14(7-15)10-29(21(32)28-17)11-20(31)30-9-12-5-16(18(30)6-12)13-1-4-19(27-8-13)22(24,25)26/h1-5,7-8,12,18H,6,9-11H2,(H,28,32)/t12-,18-/m0/s1
InChIKeyPHDIGDBCPDQCNB-SGTLLEGYSA-N
XLogP3.90
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1Nc2ccc(F)cc2CN1CC(=O)N1C[C@H]2C=C(c3ccc(C(F)(F)F)nc3)[C@@H]1C2.
What is the InChIKey of 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?
The InChIKey is PHDIGDBCPDQCNB-SGTLLEGYSA-N. The full InChI is InChI=1S/C22H18F4N4O2/c23-15-2-3-17-14(7-15)10-29(21(32)28-17)11-20(31)30-9-12-5-16(18(30)6-12)13-1-4-19(27-8-13)22(24,25)26/h1-5,7-8,12,18H,6,9-11H2,(H,28,32)/t12-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 446.40 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177350824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).