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

C23H18F2N4O2 — CID 177350934

IUPAC4-[(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
SMILESN#Cc1ccc(C2=C[C@H]3C[C@@H]2CN3C(=O)CN2Cc3c(ccc(F)c3F)NC2=O)cc1
InChIInChI=1S/C23H18F2N4O2/c24-19-5-6-20-18(22(19)25)11-28(23(31)27-20)12-21(30)29-10-15-7-16(29)8-17(15)14-3-1-13(9-26)2-4-14/h1-6,8,15-16H,7,10-12H2,(H,27,31)/t15-,16-/m1/s1
InChIKeyIJAOLRULPWWKAY-HZPDHXFCSA-N
MW420.42 g/mol
LogP3.50
Rot. Bonds3

About 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

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 (PubChem CID 177350934) has the molecular formula C23H18F2N4O2 and a molecular weight of 420.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID177350934
Molecular FormulaC23H18F2N4O2
Molecular Weight420.42 g/mol
Exact Mass420.14
IUPAC Name4-[(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
SMILESN#Cc1ccc(C2=C[C@H]3C[C@@H]2CN3C(=O)CN2Cc3c(ccc(F)c3F)NC2=O)cc1
InChIInChI=1S/C23H18F2N4O2/c24-19-5-6-20-18(22(19)25)11-28(23(31)27-20)12-21(30)29-10-15-7-16(29)8-17(15)14-3-1-13(9-26)2-4-14/h1-6,8,15-16H,7,10-12H2,(H,27,31)/t15-,16-/m1/s1
InChIKeyIJAOLRULPWWKAY-HZPDHXFCSA-N
XLogP3.50
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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-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-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-methyl-4-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
CID 177351265
2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetic acid
CID 171497653
N-(6-cyano-2,3-dihydrofuro[3,2-b]pyridin-3-yl)-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 171497066
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
N-[(3R)-6-cyano-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 171496927

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(C2=C[C@H]3C[C@@H]2CN3C(=O)CN2Cc3c(ccc(F)c3F)NC2=O)cc1.
What is the InChIKey of 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?
The InChIKey is IJAOLRULPWWKAY-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H18F2N4O2/c24-19-5-6-20-18(22(19)25)11-28(23(31)27-20)12-21(30)29-10-15-7-16(29)8-17(15)14-3-1-13(9-26)2-4-14/h1-6,8,15-16H,7,10-12H2,(H,27,31)/t15-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 420.42 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177350934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).