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

C27H21FN4O2 — CID 42623476

IUPAC5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2Cc2nc3ccccc3[nH]2)C1=O
InChIInChI=1S/C27H21FN4O2/c1-32-14-20-18(12-23-30-21-4-2-3-5-22(21)31-23)19-11-16(10-15-6-8-17(28)9-7-15)13-29-25(19)26(33)24(20)27(32)34/h2-9,11,13,33H,10,12,14H2,1H3,(H,30,31)
InChIKeyGNCAFQKWIXGAGU-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.72
Rot. Bonds4

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

5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 42623476) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID42623476
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2Cc2nc3ccccc3[nH]2)C1=O
InChIInChI=1S/C27H21FN4O2/c1-32-14-20-18(12-23-30-21-4-2-3-5-22(21)31-23)19-11-16(10-15-6-8-17(28)9-7-15)13-29-25(19)26(33)24(20)27(32)34/h2-9,11,13,33H,10,12,14H2,1H3,(H,30,31)
InChIKeyGNCAFQKWIXGAGU-UHFFFAOYSA-N
XLogP4.72
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one (CID 42623476) is 5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 5-(1H-benzimidazol-2-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)cc3c2Cc2nc3ccccc3[nH]2)C1=O.
What is the InChIKey of 5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is GNCAFQKWIXGAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c1-32-14-20-18(12-23-30-21-4-2-3-5-22(21)31-23)19-11-16(10-15-6-8-17(28)9-7-15)13-29-25(19)26(33)24(20)27(32)34/h2-9,11,13,33H,10,12,14H2,1H3,(H,30,31).
What are the key properties of 5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one?
5-(1H-benzimidazol-2-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 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 42623476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).