3-[(4-fluorophenyl)methyl]-7-methyl-5-(1,2,4-triazol-1-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol

C22H18FN5O2 — CID 90744118

IUPAC3-[(4-fluorophenyl)methyl]-7-methyl-5-(1,2,4-triazol-1-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol
SMILESCn1cc2c(Cn3cncn3)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O
InChIInChI=1S/C22H18FN5O2/c1-27-9-18-17(10-28-12-24-11-26-28)16-7-14(6-13-2-4-15(23)5-3-13)8-25-20(16)21(29)19(18)22(27)30/h2-5,7-9,11-12,29-30H,6,10H2,1H3
InChIKeyORTWIWDSIHOGPY-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.51
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-7-methyl-5-(1,2,4-triazol-1-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol

3-[(4-fluorophenyl)methyl]-7-methyl-5-(1,2,4-triazol-1-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol (PubChem CID 90744118) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-methyl-5-(1,2,4-triazol-1-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-7-methyl-5-(1,2,4-triazol-1-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol
PubChem CID90744118
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name3-[(4-fluorophenyl)methyl]-7-methyl-5-(1,2,4-triazol-1-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol
SMILESCn1cc2c(Cn3cncn3)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O
InChIInChI=1S/C22H18FN5O2/c1-27-9-18-17(10-28-12-24-11-26-28)16-7-14(6-13-2-4-15(23)5-3-13)8-25-20(16)21(29)19(18)22(27)30/h2-5,7-9,11-12,29-30H,6,10H2,1H3
InChIKeyORTWIWDSIHOGPY-UHFFFAOYSA-N
XLogP3.51
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(6-Fluoroindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145972499
5-[(5-Fluoroindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145975872
5-[(4-Fluoroindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145976969
5-[(7-Fluoroindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145966841
5-[(5-Fluoroindazol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145972534
5-[(4-Phenylimidazol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 164623532
3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-(1,2,4-triazol-1-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-8-one
CID 42623143
3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(5-methyl-1,2,4-triazol-1-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one
CID 42623390
3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one
CID 42623391
7-[(4-Fluorophenyl)methyl]-5-(2-phenylethenyl)pyrrolo[3,4-g]quinoline-8,9-diol
CID 90717516
5-(Benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol
CID 90722946
3-[(4-Fluorophenyl)methyl]-7-methyl-5-(1-nitrosoethyl)pyrrolo[3,4-g]quinoline-8,9-diol
CID 90833092

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7-methyl-5-(1,2,4-triazol-1-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-methyl-5-(1,2,4-triazol-1-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol (CID 90744118) is 3-[(4-fluorophenyl)methyl]-7-methyl-5-(1,2,4-triazol-1-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-methyl-5-(1,2,4-triazol-1-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-methyl-5-(1,2,4-triazol-1-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol is Cn1cc2c(Cn3cncn3)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-methyl-5-(1,2,4-triazol-1-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol?
The InChIKey is ORTWIWDSIHOGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-27-9-18-17(10-28-12-24-11-26-28)16-7-14(6-13-2-4-15(23)5-3-13)8-25-20(16)21(29)19(18)22(27)30/h2-5,7-9,11-12,29-30H,6,10H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-methyl-5-(1,2,4-triazol-1-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol?
3-[(4-fluorophenyl)methyl]-7-methyl-5-(1,2,4-triazol-1-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol has a molecular weight of 403.42 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-7-methyl-5-(1,2,4-triazol-1-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol is sourced from PubChem (CID 90744118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).