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

C23H18F5N3O3 — CID 177351191

IUPAC5,6-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
SMILESO=C1Nc2ccc(F)c(F)c2CN1CC(=O)N1C[C@@H]2C[C@H]1C=C2c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H18F5N3O3/c24-18-5-6-19-17(21(18)25)10-30(22(33)29-19)11-20(32)31-9-13-7-14(31)8-16(13)12-1-3-15(4-2-12)34-23(26,27)28/h1-6,8,13-14H,7,9-11H2,(H,29,33)/t13-,14-/m0/s1
InChIKeyIGDVZPVPRISPRT-KBPBESRZSA-N
MW479.41 g/mol
LogP4.53
Rot. Bonds4

About 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

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 (PubChem CID 177351191) has the molecular formula C23H18F5N3O3 and a molecular weight of 479.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,6-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
PubChem CID177351191
Molecular FormulaC23H18F5N3O3
Molecular Weight479.41 g/mol
Exact Mass479.13
IUPAC Name5,6-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
SMILESO=C1Nc2ccc(F)c(F)c2CN1CC(=O)N1C[C@@H]2C[C@H]1C=C2c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H18F5N3O3/c24-18-5-6-19-17(21(18)25)10-30(22(33)29-19)11-20(32)31-9-13-7-14(31)8-16(13)12-1-3-15(4-2-12)34-23(26,27)28/h1-6,8,13-14H,7,9-11H2,(H,29,33)/t13-,14-/m0/s1
InChIKeyIGDVZPVPRISPRT-KBPBESRZSA-N
XLogP4.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
5,6-difluoro-3-[2-oxo-2-[(1R,4S)-5-[2-(trifluoromethoxy)phenyl]-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one
CID 177351380
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
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
6-fluoro-3-[2-[(1R,4S)-5-(2-methylphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
CID 177350827
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
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
N-[(3S)-4,6-difluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 171496924
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
5,6-difluoro-4-methyl-3-[2-[(1S,4R)-5-(3-methylphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1H-quinolin-2-one
CID 177350365
N-[1-(5-cyano-3-methylpyrazin-2-yl)ethyl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 171497555

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1Nc2ccc(F)c(F)c2CN1CC(=O)N1C[C@@H]2C[C@H]1C=C2c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is IGDVZPVPRISPRT-KBPBESRZSA-N. The full InChI is InChI=1S/C23H18F5N3O3/c24-18-5-6-19-17(21(18)25)10-30(22(33)29-19)11-20(32)31-9-13-7-14(31)8-16(13)12-1-3-15(4-2-12)34-23(26,27)28/h1-6,8,13-14H,7,9-11H2,(H,29,33)/t13-,14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 479.41 g/mol, XLogP of 4.53, 4 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-oxo-2-[(1S,4R)-5-[4-(trifluoromethoxy)phenyl]-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 177351191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).