2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N-(2H-tetrazol-5-yl)acetamide

C22H18FN7O3 — CID 91251681

IUPAC2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N-(2H-tetrazol-5-yl)acetamide
SMILESCn1cc2c(CC(=O)Nc3nn[nH]n3)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O
InChIInChI=1S/C22H18FN7O3/c1-30-10-16-14(8-17(31)25-22-26-28-29-27-22)15-7-12(6-11-2-4-13(23)5-3-11)9-24-19(15)20(32)18(16)21(30)33/h2-5,7,9-10,32-33H,6,8H2,1H3,(H2,25,26,27,28,29,31)
InChIKeyDRORMLAPKLYKBV-UHFFFAOYSA-N
MW447.43 g/mol
LogP2.56
Rot. Bonds5

About 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N-(2H-tetrazol-5-yl)acetamide

2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N-(2H-tetrazol-5-yl)acetamide (PubChem CID 91251681) has the molecular formula C22H18FN7O3 and a molecular weight of 447.43 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N-(2H-tetrazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N-(2H-tetrazol-5-yl)acetamide
PubChem CID91251681
Molecular FormulaC22H18FN7O3
Molecular Weight447.43 g/mol
Exact Mass447.15
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N-(2H-tetrazol-5-yl)acetamide
SMILESCn1cc2c(CC(=O)Nc3nn[nH]n3)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O
InChIInChI=1S/C22H18FN7O3/c1-30-10-16-14(8-17(31)25-22-26-28-29-27-22)15-7-12(6-11-2-4-13(23)5-3-11)9-24-19(15)20(32)18(16)21(30)33/h2-5,7,9-10,32-33H,6,8H2,1H3,(H2,25,26,27,28,29,31)
InChIKeyDRORMLAPKLYKBV-UHFFFAOYSA-N
XLogP2.56
TPSA141.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N-(2H-tetrazol-5-yl)acetamide?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N-(2H-tetrazol-5-yl)acetamide (CID 91251681) is 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N-(2H-tetrazol-5-yl)acetamide.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N-(2H-tetrazol-5-yl)acetamide?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N-(2H-tetrazol-5-yl)acetamide is Cn1cc2c(CC(=O)Nc3nn[nH]n3)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N-(2H-tetrazol-5-yl)acetamide?
The InChIKey is DRORMLAPKLYKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O3/c1-30-10-16-14(8-17(31)25-22-26-28-29-27-22)15-7-12(6-11-2-4-13(23)5-3-11)9-24-19(15)20(32)18(16)21(30)33/h2-5,7,9-10,32-33H,6,8H2,1H3,(H2,25,26,27,28,29,31).
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N-(2H-tetrazol-5-yl)acetamide?
2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N-(2H-tetrazol-5-yl)acetamide has a molecular weight of 447.43 g/mol, XLogP of 2.56, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N-(2H-tetrazol-5-yl)acetamide is sourced from PubChem (CID 91251681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).