[(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate

C15H14ClF3N2O4S — CID 176714115

IUPAC[(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate
SMILESCOc1cc2c3c(c(OS(=O)(=O)C(F)(F)F)nc2cc1Cl)CN(C)[C@H]3C
InChIInChI=1S/C15H14ClF3N2O4S/c1-7-13-8-4-12(24-3)10(16)5-11(8)20-14(9(13)6-21(7)2)25-26(22,23)15(17,18)19/h4-5,7H,6H2,1-3H3/t7-/m0/s1
InChIKeyWSEQMDSHLAMPFY-ZETCQYMHSA-N
MW410.80 g/mol
LogP3.63
Rot. Bonds3

About [(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate

[(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate (PubChem CID 176714115) has the molecular formula C15H14ClF3N2O4S and a molecular weight of 410.80 g/mol. Its IUPAC name is [(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate
PubChem CID176714115
Molecular FormulaC15H14ClF3N2O4S
Molecular Weight410.80 g/mol
Exact Mass410.03
IUPAC Name[(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate
SMILESCOc1cc2c3c(c(OS(=O)(=O)C(F)(F)F)nc2cc1Cl)CN(C)[C@H]3C
InChIInChI=1S/C15H14ClF3N2O4S/c1-7-13-8-4-12(24-3)10(16)5-11(8)20-14(9(13)6-21(7)2)25-26(22,23)15(17,18)19/h4-5,7H,6H2,1-3H3/t7-/m0/s1
InChIKeyWSEQMDSHLAMPFY-ZETCQYMHSA-N
XLogP3.63
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.80
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate (CID 176714115) is [(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate is COc1cc2c3c(c(OS(=O)(=O)C(F)(F)F)nc2cc1Cl)CN(C)[C@H]3C.
What is the InChIKey of [(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate?
The InChIKey is WSEQMDSHLAMPFY-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H14ClF3N2O4S/c1-7-13-8-4-12(24-3)10(16)5-11(8)20-14(9(13)6-21(7)2)25-26(22,23)15(17,18)19/h4-5,7H,6H2,1-3H3/t7-/m0/s1.
What are the key properties of [(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate?
[(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate has a molecular weight of 410.80 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 176714115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).