3-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one

C24H23F2N3O2 — CID 177350523

IUPAC3-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one
SMILESCc1c(CC(=O)N2C[C@@H]3C[C@H]2CN3Cc2ccccc2)c(=O)[nH]c2ccc(F)c(F)c12
InChIInChI=1S/C24H23F2N3O2/c1-14-18(24(31)27-20-8-7-19(25)23(26)22(14)20)10-21(30)29-13-16-9-17(29)12-28(16)11-15-5-3-2-4-6-15/h2-8,16-17H,9-13H2,1H3,(H,27,31)/t16-,17-/m0/s1
InChIKeyTVQXGUQRHHXAJK-IRXDYDNUSA-N
MW423.46 g/mol
LogP3.14
Rot. Bonds4

About 3-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one

3-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one (PubChem CID 177350523) has the molecular formula C24H23F2N3O2 and a molecular weight of 423.46 g/mol. Its IUPAC name is 3-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one
PubChem CID177350523
Molecular FormulaC24H23F2N3O2
Molecular Weight423.46 g/mol
Exact Mass423.18
IUPAC Name3-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one
SMILESCc1c(CC(=O)N2C[C@@H]3C[C@H]2CN3Cc2ccccc2)c(=O)[nH]c2ccc(F)c(F)c12
InChIInChI=1S/C24H23F2N3O2/c1-14-18(24(31)27-20-8-7-19(25)23(26)22(14)20)10-21(30)29-13-16-9-17(29)12-28(16)11-15-5-3-2-4-6-15/h2-8,16-17H,9-13H2,1H3,(H,27,31)/t16-,17-/m0/s1
InChIKeyTVQXGUQRHHXAJK-IRXDYDNUSA-N
XLogP3.14
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one (CID 177350523) is 3-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one is Cc1c(CC(=O)N2C[C@@H]3C[C@H]2CN3Cc2ccccc2)c(=O)[nH]c2ccc(F)c(F)c12.
What is the InChIKey of 3-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one?
The InChIKey is TVQXGUQRHHXAJK-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H23F2N3O2/c1-14-18(24(31)27-20-8-7-19(25)23(26)22(14)20)10-21(30)29-13-16-9-17(29)12-28(16)11-15-5-3-2-4-6-15/h2-8,16-17H,9-13H2,1H3,(H,27,31)/t16-,17-/m0/s1.
What are the key properties of 3-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one?
3-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one has a molecular weight of 423.46 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one is sourced from PubChem (CID 177350523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).