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

C27H20FN5O3 — CID 58653009

IUPACN-(1H-benzimidazol-2-ylmethyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C27H20FN5O3/c28-16-9-7-15(8-10-16)13-33-14-18-22(17-4-3-11-29-24(17)25(34)23(18)27(33)36)26(35)30-12-21-31-19-5-1-2-6-20(19)32-21/h1-11,34H,12-14H2,(H,30,35)(H,31,32)
InChIKeyNLEQUKRDNVTSFN-UHFFFAOYSA-N
MW481.49 g/mol
LogP4.04
Rot. Bonds5

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

N-(1H-benzimidazol-2-ylmethyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (PubChem CID 58653009) has the molecular formula C27H20FN5O3 and a molecular weight of 481.49 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
PubChem CID58653009
Molecular FormulaC27H20FN5O3
Molecular Weight481.49 g/mol
Exact Mass481.16
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C27H20FN5O3/c28-16-9-7-15(8-10-16)13-33-14-18-22(17-4-3-11-29-24(17)25(34)23(18)27(33)36)26(35)30-12-21-31-19-5-1-2-6-20(19)32-21/h1-11,34H,12-14H2,(H,30,35)(H,31,32)
InChIKeyNLEQUKRDNVTSFN-UHFFFAOYSA-N
XLogP4.04
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (CID 58653009) is N-(1H-benzimidazol-2-ylmethyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is O=C(NCc1nc2ccccc2[nH]1)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The InChIKey is NLEQUKRDNVTSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O3/c28-16-9-7-15(8-10-16)13-33-14-18-22(17-4-3-11-29-24(17)25(34)23(18)27(33)36)26(35)30-12-21-31-19-5-1-2-6-20(19)32-21/h1-11,34H,12-14H2,(H,30,35)(H,31,32).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide has a molecular weight of 481.49 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is sourced from PubChem (CID 58653009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).