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

C23H22FN3O2 — CID 177350827

IUPAC6-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
SMILESCc1ccccc1C1=C[C@H]2C[C@@H]1CN2C(=O)CN1Cc2cc(F)ccc2NC1=O
InChIInChI=1S/C23H22FN3O2/c1-14-4-2-3-5-19(14)20-10-18-9-15(20)12-27(18)22(28)13-26-11-16-8-17(24)6-7-21(16)25-23(26)29/h2-8,10,15,18H,9,11-13H2,1H3,(H,25,29)/t15-,18-/m1/s1
InChIKeyQZRORVHXDHDZER-CRAIPNDOSA-N
MW391.45 g/mol
LogP3.80
Rot. Bonds3

About 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

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 (PubChem CID 177350827) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID177350827
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name6-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
SMILESCc1ccccc1C1=C[C@H]2C[C@@H]1CN2C(=O)CN1Cc2cc(F)ccc2NC1=O
InChIInChI=1S/C23H22FN3O2/c1-14-4-2-3-5-19(14)20-10-18-9-15(20)12-27(18)22(28)13-26-11-16-8-17(24)6-7-21(16)25-23(26)29/h2-8,10,15,18H,9,11-13H2,1H3,(H,25,29)/t15-,18-/m1/s1
InChIKeyQZRORVHXDHDZER-CRAIPNDOSA-N
XLogP3.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
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
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-[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
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
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
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-[(1R,4R)-4-methyl-3-(2-methylpyrimidin-5-yl)-6-azabicyclo[3.1.0]hex-2-en-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
CID 177351407
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
N-ethenyl-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 177351346

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1C1=C[C@H]2C[C@@H]1CN2C(=O)CN1Cc2cc(F)ccc2NC1=O.
What is the InChIKey of 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?
The InChIKey is QZRORVHXDHDZER-CRAIPNDOSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-14-4-2-3-5-19(14)20-10-18-9-15(20)12-27(18)22(28)13-26-11-16-8-17(24)6-7-21(16)25-23(26)29/h2-8,10,15,18H,9,11-13H2,1H3,(H,25,29)/t15-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 391.45 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177350827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).