4-[[(3-chlorophenyl)methyl-pyrazin-2-ylamino]methyl]-7,8-difluoro-1H-quinolin-2-one

C21H15ClF2N4O — CID 25211400

IUPAC4-[[(3-chlorophenyl)methyl-pyrazin-2-ylamino]methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESO=c1cc(CN(Cc2cccc(Cl)c2)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIInChI=1S/C21H15ClF2N4O/c22-15-3-1-2-13(8-15)11-28(18-10-25-6-7-26-18)12-14-9-19(29)27-21-16(14)4-5-17(23)20(21)24/h1-10H,11-12H2,(H,27,29)
InChIKeyBEBSFKMNQJPMJC-UHFFFAOYSA-N
MW412.83 g/mol
LogP4.46
Rot. Bonds5

About 4-[[(3-chlorophenyl)methyl-pyrazin-2-ylamino]methyl]-7,8-difluoro-1H-quinolin-2-one

4-[[(3-chlorophenyl)methyl-pyrazin-2-ylamino]methyl]-7,8-difluoro-1H-quinolin-2-one (PubChem CID 25211400) has the molecular formula C21H15ClF2N4O and a molecular weight of 412.83 g/mol. Its IUPAC name is 4-[[(3-chlorophenyl)methyl-pyrazin-2-ylamino]methyl]-7,8-difluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[(3-chlorophenyl)methyl-pyrazin-2-ylamino]methyl]-7,8-difluoro-1H-quinolin-2-one
PubChem CID25211400
Molecular FormulaC21H15ClF2N4O
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name4-[[(3-chlorophenyl)methyl-pyrazin-2-ylamino]methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESO=c1cc(CN(Cc2cccc(Cl)c2)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIInChI=1S/C21H15ClF2N4O/c22-15-3-1-2-13(8-15)11-28(18-10-25-6-7-26-18)12-14-9-19(29)27-21-16(14)4-5-17(23)20(21)24/h1-10H,11-12H2,(H,27,29)
InChIKeyBEBSFKMNQJPMJC-UHFFFAOYSA-N
XLogP4.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chlorophenyl)methyl-pyrazin-2-ylamino]methyl]-7,8-difluoro-1H-quinolin-2-one?
The IUPAC name of 4-[[(3-chlorophenyl)methyl-pyrazin-2-ylamino]methyl]-7,8-difluoro-1H-quinolin-2-one (CID 25211400) is 4-[[(3-chlorophenyl)methyl-pyrazin-2-ylamino]methyl]-7,8-difluoro-1H-quinolin-2-one.
What is the SMILES notation for 4-[[(3-chlorophenyl)methyl-pyrazin-2-ylamino]methyl]-7,8-difluoro-1H-quinolin-2-one?
The canonical SMILES for 4-[[(3-chlorophenyl)methyl-pyrazin-2-ylamino]methyl]-7,8-difluoro-1H-quinolin-2-one is O=c1cc(CN(Cc2cccc(Cl)c2)c2cnccn2)c2ccc(F)c(F)c2[nH]1.
What is the InChIKey of 4-[[(3-chlorophenyl)methyl-pyrazin-2-ylamino]methyl]-7,8-difluoro-1H-quinolin-2-one?
The InChIKey is BEBSFKMNQJPMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O/c22-15-3-1-2-13(8-15)11-28(18-10-25-6-7-26-18)12-14-9-19(29)27-21-16(14)4-5-17(23)20(21)24/h1-10H,11-12H2,(H,27,29).
What are the key properties of 4-[[(3-chlorophenyl)methyl-pyrazin-2-ylamino]methyl]-7,8-difluoro-1H-quinolin-2-one?
4-[[(3-chlorophenyl)methyl-pyrazin-2-ylamino]methyl]-7,8-difluoro-1H-quinolin-2-one has a molecular weight of 412.83 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chlorophenyl)methyl-pyrazin-2-ylamino]methyl]-7,8-difluoro-1H-quinolin-2-one is sourced from PubChem (CID 25211400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).