7-chloro-2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-one

C21H16ClF2N3O2 — CID 101379682

IUPAC7-chloro-2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCc1cc2nn([C@H](C)[C@@]3(c4ccc(F)cc4F)CO3)c(=O)n2c2ccc(Cl)cc12
InChIInChI=1S/C21H16ClF2N3O2/c1-11-7-19-25-27(20(28)26(19)18-6-3-13(22)8-15(11)18)12(2)21(10-29-21)16-5-4-14(23)9-17(16)24/h3-9,12H,10H2,1-2H3/t12-,21-/m1/s1
InChIKeyOYJBKLPLNWXZAX-XUSGNXJCSA-N
MW415.83 g/mol
LogP4.38
Rot. Bonds3

About 7-chloro-2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-one

7-chloro-2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 101379682) has the molecular formula C21H16ClF2N3O2 and a molecular weight of 415.83 g/mol. Its IUPAC name is 7-chloro-2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name7-chloro-2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID101379682
Molecular FormulaC21H16ClF2N3O2
Molecular Weight415.83 g/mol
Exact Mass415.09
IUPAC Name7-chloro-2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCc1cc2nn([C@H](C)[C@@]3(c4ccc(F)cc4F)CO3)c(=O)n2c2ccc(Cl)cc12
InChIInChI=1S/C21H16ClF2N3O2/c1-11-7-19-25-27(20(28)26(19)18-6-3-13(22)8-15(11)18)12(2)21(10-29-21)16-5-4-14(23)9-17(16)24/h3-9,12H,10H2,1-2H3/t12-,21-/m1/s1
InChIKeyOYJBKLPLNWXZAX-XUSGNXJCSA-N
XLogP4.38
TPSA51.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 7-chloro-2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 101379682) is 7-chloro-2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 7-chloro-2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 7-chloro-2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-one is Cc1cc2nn([C@H](C)[C@@]3(c4ccc(F)cc4F)CO3)c(=O)n2c2ccc(Cl)cc12.
What is the InChIKey of 7-chloro-2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is OYJBKLPLNWXZAX-XUSGNXJCSA-N. The full InChI is InChI=1S/C21H16ClF2N3O2/c1-11-7-19-25-27(20(28)26(19)18-6-3-13(22)8-15(11)18)12(2)21(10-29-21)16-5-4-14(23)9-17(16)24/h3-9,12H,10H2,1-2H3/t12-,21-/m1/s1.
What are the key properties of 7-chloro-2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-one?
7-chloro-2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 415.83 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 101379682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).