7-[(4-fluorophenyl)methyl]-9-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide

C28H22FN5O3 — CID 58652702

IUPAC7-[(4-fluorophenyl)methyl]-9-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
SMILESCn1c(CNC(=O)c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)nc2ccccc21
InChIInChI=1S/C28H22FN5O3/c1-33-21-7-3-2-6-20(21)32-22(33)13-31-27(36)23-18-5-4-12-30-25(18)26(35)24-19(23)15-34(28(24)37)14-16-8-10-17(29)11-9-16/h2-12,35H,13-15H2,1H3,(H,31,36)
InChIKeyLARQNPNTPQJUBB-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.05
Rot. Bonds5

About 7-[(4-fluorophenyl)methyl]-9-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide

7-[(4-fluorophenyl)methyl]-9-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (PubChem CID 58652702) has the molecular formula C28H22FN5O3 and a molecular weight of 495.51 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-9-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-9-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
PubChem CID58652702
Molecular FormulaC28H22FN5O3
Molecular Weight495.51 g/mol
Exact Mass495.17
IUPAC Name7-[(4-fluorophenyl)methyl]-9-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
SMILESCn1c(CNC(=O)c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)nc2ccccc21
InChIInChI=1S/C28H22FN5O3/c1-33-21-7-3-2-6-20(21)32-22(33)13-31-27(36)23-18-5-4-12-30-25(18)26(35)24-19(23)15-34(28(24)37)14-16-8-10-17(29)11-9-16/h2-12,35H,13-15H2,1H3,(H,31,36)
InChIKeyLARQNPNTPQJUBB-UHFFFAOYSA-N
XLogP4.05
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-9-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-9-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (CID 58652702) is 7-[(4-fluorophenyl)methyl]-9-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-9-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-9-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is Cn1c(CNC(=O)c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)nc2ccccc21.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-9-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The InChIKey is LARQNPNTPQJUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O3/c1-33-21-7-3-2-6-20(21)32-22(33)13-31-27(36)23-18-5-4-12-30-25(18)26(35)24-19(23)15-34(28(24)37)14-16-8-10-17(29)11-9-16/h2-12,35H,13-15H2,1H3,(H,31,36).
What are the key properties of 7-[(4-fluorophenyl)methyl]-9-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
7-[(4-fluorophenyl)methyl]-9-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide has a molecular weight of 495.51 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-9-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is sourced from PubChem (CID 58652702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).