2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline

C30H27FN4O — CID 44580381

IUPAC2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline
SMILESFc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C30H27FN4O/c31-24-9-14-29-28(20-24)33-30(27-8-3-4-16-32-27)35(29)25-10-12-26(13-11-25)36-19-5-17-34-18-15-22-6-1-2-7-23(22)21-34/h1-4,6-14,16,20H,5,15,17-19,21H2
InChIKeyNCFNOILQWULHEZ-UHFFFAOYSA-N
MW478.57 g/mol
LogP6.05
Rot. Bonds7

About 2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline

2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 44580381) has the molecular formula C30H27FN4O and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline
PubChem CID44580381
Molecular FormulaC30H27FN4O
Molecular Weight478.57 g/mol
Exact Mass478.22
IUPAC Name2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline
SMILESFc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C30H27FN4O/c31-24-9-14-29-28(20-24)33-30(27-8-3-4-16-32-27)35(29)25-10-12-26(13-11-25)36-19-5-17-34-18-15-22-6-1-2-7-23(22)21-34/h1-4,6-14,16,20H,5,15,17-19,21H2
InChIKeyNCFNOILQWULHEZ-UHFFFAOYSA-N
XLogP6.05
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline (CID 44580381) is 2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline is Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is NCFNOILQWULHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O/c31-24-9-14-29-28(20-24)33-30(27-8-3-4-16-32-27)35(29)25-10-12-26(13-11-25)36-19-5-17-34-18-15-22-6-1-2-7-23(22)21-34/h1-4,6-14,16,20H,5,15,17-19,21H2.
What are the key properties of 2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline?
2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 478.57 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 44580381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).