3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-(1,2,4-triazol-1-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-8-one

C22H18FN5O2 — CID 42623143

IUPAC3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-(1,2,4-triazol-1-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2Cn2cncn2)C1=O
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/h2-5,7-8,11-12,29H,6,9-10H2,1H3
InChIKeyVIPFULBHFLVGRV-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.90
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-(1,2,4-triazol-1-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-8-one

3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-(1,2,4-triazol-1-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 42623143) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-(1,2,4-triazol-1-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-(1,2,4-triazol-1-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID42623143
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-(1,2,4-triazol-1-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2Cn2cncn2)C1=O
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/h2-5,7-8,11-12,29H,6,9-10H2,1H3
InChIKeyVIPFULBHFLVGRV-UHFFFAOYSA-N
XLogP2.90
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-(1,2,4-triazol-1-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 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) is 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-(1,2,4-triazol-1-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-(1,2,4-triazol-1-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-(1,2,4-triazol-1-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-8-one is CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2Cn2cncn2)C1=O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-(1,2,4-triazol-1-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is VIPFULBHFLVGRV-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/h2-5,7-8,11-12,29H,6,9-10H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-(1,2,4-triazol-1-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-8-one?
3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-(1,2,4-triazol-1-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 403.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-(1,2,4-triazol-1-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 42623143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).