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

C27H21FN4O2 — CID 42623308

IUPAC5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2Cn2cnc3ccccc32)C1=O
InChIInChI=1S/C27H21FN4O2/c1-31-13-21-20(14-32-15-30-22-4-2-3-5-23(22)32)19-11-17(10-16-6-8-18(28)9-7-16)12-29-25(19)26(33)24(21)27(31)34/h2-9,11-12,15,33H,10,13-14H2,1H3
InChIKeyYZOILZCXKLEVMS-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.65
Rot. Bonds4

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

5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 42623308) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID42623308
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2Cn2cnc3ccccc32)C1=O
InChIInChI=1S/C27H21FN4O2/c1-31-13-21-20(14-32-15-30-22-4-2-3-5-23(22)32)19-11-17(10-16-6-8-18(28)9-7-16)12-29-25(19)26(33)24(21)27(31)34/h2-9,11-12,15,33H,10,13-14H2,1H3
InChIKeyYZOILZCXKLEVMS-UHFFFAOYSA-N
XLogP4.65
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one (CID 42623308) is 5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one is CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2Cn2cnc3ccccc32)C1=O.
What is the InChIKey of 5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is YZOILZCXKLEVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c1-31-13-21-20(14-32-15-30-22-4-2-3-5-23(22)32)19-11-17(10-16-6-8-18(28)9-7-16)12-29-25(19)26(33)24(21)27(31)34/h2-9,11-12,15,33H,10,13-14H2,1H3.
What are the key properties of 5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one?
5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 452.49 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 42623308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).