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

C33H27FN4O — CID 44580382

IUPAC2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-1,3-dihydrobenzo[de]isoquinoline
SMILESFc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2Cc3cccc4cccc(c34)C2)cc1
InChIInChI=1S/C33H27FN4O/c34-26-11-16-31-30(20-26)36-33(29-10-1-2-17-35-29)38(31)27-12-14-28(15-13-27)39-19-5-18-37-21-24-8-3-6-23-7-4-9-25(22-37)32(23)24/h1-4,6-17,20H,5,18-19,21-22H2
InChIKeyLCCSFQDTRXDOQO-UHFFFAOYSA-N
MW514.60 g/mol
LogP7.16
Rot. Bonds7

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

2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-1,3-dihydrobenzo[de]isoquinoline (PubChem CID 44580382) has the molecular formula C33H27FN4O and a molecular weight of 514.60 g/mol. Its IUPAC name is 2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-1,3-dihydrobenzo[de]isoquinoline.

Molecular Properties

Compound Name2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-1,3-dihydrobenzo[de]isoquinoline
PubChem CID44580382
Molecular FormulaC33H27FN4O
Molecular Weight514.60 g/mol
Exact Mass514.22
IUPAC Name2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-1,3-dihydrobenzo[de]isoquinoline
SMILESFc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2Cc3cccc4cccc(c34)C2)cc1
InChIInChI=1S/C33H27FN4O/c34-26-11-16-31-30(20-26)36-33(29-10-1-2-17-35-29)38(31)27-12-14-28(15-13-27)39-19-5-18-37-21-24-8-3-6-23-7-4-9-25(22-37)32(23)24/h1-4,6-17,20H,5,18-19,21-22H2
InChIKeyLCCSFQDTRXDOQO-UHFFFAOYSA-N
XLogP7.16
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 57.16
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]-1,3-dihydrobenzo[de]isoquinoline?
The IUPAC name of 2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-1,3-dihydrobenzo[de]isoquinoline (CID 44580382) is 2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-1,3-dihydrobenzo[de]isoquinoline.
What is the SMILES notation for 2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-1,3-dihydrobenzo[de]isoquinoline?
The canonical SMILES for 2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-1,3-dihydrobenzo[de]isoquinoline is Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2Cc3cccc4cccc(c34)C2)cc1.
What is the InChIKey of 2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-1,3-dihydrobenzo[de]isoquinoline?
The InChIKey is LCCSFQDTRXDOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN4O/c34-26-11-16-31-30(20-26)36-33(29-10-1-2-17-35-29)38(31)27-12-14-28(15-13-27)39-19-5-18-37-21-24-8-3-6-23-7-4-9-25(22-37)32(23)24/h1-4,6-17,20H,5,18-19,21-22H2.
What are the key properties of 2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-1,3-dihydrobenzo[de]isoquinoline?
2-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]-1,3-dihydrobenzo[de]isoquinoline has a molecular weight of 514.60 g/mol, XLogP of 7.16, 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]-1,3-dihydrobenzo[de]isoquinoline is sourced from PubChem (CID 44580382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).