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

C23H20FN5O2 — CID 42623391

IUPAC3-[(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
SMILESCc1ncn(Cc2c3c(c(O)c4ncc(Cc5ccc(F)cc5)cc24)C(=O)N(C)C3)n1
InChIInChI=1S/C23H20FN5O2/c1-13-26-12-29(27-13)11-18-17-8-15(7-14-3-5-16(24)6-4-14)9-25-21(17)22(30)20-19(18)10-28(2)23(20)31/h3-6,8-9,12,30H,7,10-11H2,1-2H3
InChIKeyVUPCYFGEFGUVJM-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.20
Rot. Bonds4

About 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

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 (PubChem CID 42623391) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID42623391
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name3-[(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
SMILESCc1ncn(Cc2c3c(c(O)c4ncc(Cc5ccc(F)cc5)cc24)C(=O)N(C)C3)n1
InChIInChI=1S/C23H20FN5O2/c1-13-26-12-29(27-13)11-18-17-8-15(7-14-3-5-16(24)6-4-14)9-25-21(17)22(30)20-19(18)10-28(2)23(20)31/h3-6,8-9,12,30H,7,10-11H2,1-2H3
InChIKeyVUPCYFGEFGUVJM-UHFFFAOYSA-N
XLogP3.20
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.20
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-[(3-methyl-1,2,4-triazol-1-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncn(Cc2c3c(c(O)c4ncc(Cc5ccc(F)cc5)cc24)C(=O)N(C)C3)n1.
What is the InChIKey of 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?
The InChIKey is VUPCYFGEFGUVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-13-26-12-29(27-13)11-18-17-8-15(7-14-3-5-16(24)6-4-14)9-25-21(17)22(30)20-19(18)10-28(2)23(20)31/h3-6,8-9,12,30H,7,10-11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 417.44 g/mol, XLogP of 3.20, 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-[(3-methyl-1,2,4-triazol-1-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 42623391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).