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

C25H22F2N2O2 — CID 177350365

IUPAC5,6-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
SMILESCc1cccc(C2=C[C@@H]3C[C@H]2CN3C(=O)Cc2c(C)c3c(F)c(F)ccc3[nH]c2=O)c1
InChIInChI=1S/C25H22F2N2O2/c1-13-4-3-5-15(8-13)19-10-17-9-16(19)12-29(17)22(30)11-18-14(2)23-21(28-25(18)31)7-6-20(26)24(23)27/h3-8,10,16-17H,9,11-12H2,1-2H3,(H,28,31)/t16-,17-/m0/s1
InChIKeyBIHBYXGTAMHXGL-IRXDYDNUSA-N
MW420.46 g/mol
LogP4.28
Rot. Bonds3

About 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

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 (PubChem CID 177350365) has the molecular formula C25H22F2N2O2 and a molecular weight of 420.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,6-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
PubChem CID177350365
Molecular FormulaC25H22F2N2O2
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name5,6-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
SMILESCc1cccc(C2=C[C@@H]3C[C@H]2CN3C(=O)Cc2c(C)c3c(F)c(F)ccc3[nH]c2=O)c1
InChIInChI=1S/C25H22F2N2O2/c1-13-4-3-5-15(8-13)19-10-17-9-16(19)12-29(17)22(30)11-18-14(2)23-21(28-25(18)31)7-6-20(26)24(23)27/h3-8,10,16-17H,9,11-12H2,1-2H3,(H,28,31)/t16-,17-/m0/s1
InChIKeyBIHBYXGTAMHXGL-IRXDYDNUSA-N
XLogP4.28
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C2=C[C@@H]3C[C@H]2CN3C(=O)Cc2c(C)c3c(F)c(F)ccc3[nH]c2=O)c1.
What is the InChIKey of 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?
The InChIKey is BIHBYXGTAMHXGL-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H22F2N2O2/c1-13-4-3-5-15(8-13)19-10-17-9-16(19)12-29(17)22(30)11-18-14(2)23-21(28-25(18)31)7-6-20(26)24(23)27/h3-8,10,16-17H,9,11-12H2,1-2H3,(H,28,31)/t16-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 420.46 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177350365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).