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

C21H17FN6O2 — CID 91120125

IUPAC3-[(4-fluorophenyl)methyl]-7-methyl-5-(2H-tetrazol-5-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol
SMILESCn1cc2c(Cc3nn[nH]n3)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O
InChIInChI=1S/C21H17FN6O2/c1-28-10-16-14(8-17-24-26-27-25-17)15-7-12(6-11-2-4-13(22)5-3-11)9-23-19(15)20(29)18(16)21(28)30/h2-5,7,9-10,29-30H,6,8H2,1H3,(H,24,25,26,27)
InChIKeyJGGGCBINSMHBHI-UHFFFAOYSA-N
MW404.41 g/mol
LogP2.97
Rot. Bonds4

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

3-[(4-fluorophenyl)methyl]-7-methyl-5-(2H-tetrazol-5-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol (PubChem CID 91120125) has the molecular formula C21H17FN6O2 and a molecular weight of 404.41 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2H-tetrazol-5-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-7-methyl-5-(2H-tetrazol-5-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol
PubChem CID91120125
Molecular FormulaC21H17FN6O2
Molecular Weight404.41 g/mol
Exact Mass404.14
IUPAC Name3-[(4-fluorophenyl)methyl]-7-methyl-5-(2H-tetrazol-5-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol
SMILESCn1cc2c(Cc3nn[nH]n3)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O
InChIInChI=1S/C21H17FN6O2/c1-28-10-16-14(8-17-24-26-27-25-17)15-7-12(6-11-2-4-13(22)5-3-11)9-23-19(15)20(29)18(16)21(28)30/h2-5,7,9-10,29-30H,6,8H2,1H3,(H,24,25,26,27)
InChIKeyJGGGCBINSMHBHI-UHFFFAOYSA-N
XLogP2.97
TPSA112.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2H-tetrazol-5-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2H-tetrazol-5-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol (CID 91120125) is 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2H-tetrazol-5-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2H-tetrazol-5-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2H-tetrazol-5-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol is Cn1cc2c(Cc3nn[nH]n3)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2H-tetrazol-5-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol?
The InChIKey is JGGGCBINSMHBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O2/c1-28-10-16-14(8-17-24-26-27-25-17)15-7-12(6-11-2-4-13(22)5-3-11)9-23-19(15)20(29)18(16)21(28)30/h2-5,7,9-10,29-30H,6,8H2,1H3,(H,24,25,26,27).
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2H-tetrazol-5-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol?
3-[(4-fluorophenyl)methyl]-7-methyl-5-(2H-tetrazol-5-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol has a molecular weight of 404.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2H-tetrazol-5-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol is sourced from PubChem (CID 91120125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).