5-(4-fluoro-1-benzofuran-7-yl)-1-(4-phenyl-3-pyridin-2-ylbutyl)-2,3,4,7-tetrahydroazepine

C29H29FN2O — CID 59926469

IUPAC5-(4-fluoro-1-benzofuran-7-yl)-1-(4-phenyl-3-pyridin-2-ylbutyl)-2,3,4,7-tetrahydroazepine
SMILESFc1ccc(C2=CCN(CCC(Cc3ccccc3)c3ccccn3)CCC2)c2occc12
InChIInChI=1S/C29H29FN2O/c30-27-12-11-25(29-26(27)15-20-33-29)23-9-6-17-32(18-13-23)19-14-24(28-10-4-5-16-31-28)21-22-7-2-1-3-8-22/h1-5,7-8,10-13,15-16,20,24H,6,9,14,17-19,21H2
InChIKeyITLSDMHLQMZSDR-UHFFFAOYSA-N
MW440.56 g/mol
LogP6.86
Rot. Bonds7

About 5-(4-fluoro-1-benzofuran-7-yl)-1-(4-phenyl-3-pyridin-2-ylbutyl)-2,3,4,7-tetrahydroazepine

5-(4-fluoro-1-benzofuran-7-yl)-1-(4-phenyl-3-pyridin-2-ylbutyl)-2,3,4,7-tetrahydroazepine (PubChem CID 59926469) has the molecular formula C29H29FN2O and a molecular weight of 440.56 g/mol. Its IUPAC name is 5-(4-fluoro-1-benzofuran-7-yl)-1-(4-phenyl-3-pyridin-2-ylbutyl)-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name5-(4-fluoro-1-benzofuran-7-yl)-1-(4-phenyl-3-pyridin-2-ylbutyl)-2,3,4,7-tetrahydroazepine
PubChem CID59926469
Molecular FormulaC29H29FN2O
Molecular Weight440.56 g/mol
Exact Mass440.23
IUPAC Name5-(4-fluoro-1-benzofuran-7-yl)-1-(4-phenyl-3-pyridin-2-ylbutyl)-2,3,4,7-tetrahydroazepine
SMILESFc1ccc(C2=CCN(CCC(Cc3ccccc3)c3ccccn3)CCC2)c2occc12
InChIInChI=1S/C29H29FN2O/c30-27-12-11-25(29-26(27)15-20-33-29)23-9-6-17-32(18-13-23)19-14-24(28-10-4-5-16-31-28)21-22-7-2-1-3-8-22/h1-5,7-8,10-13,15-16,20,24H,6,9,14,17-19,21H2
InChIKeyITLSDMHLQMZSDR-UHFFFAOYSA-N
XLogP6.86
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-1-benzofuran-7-yl)-1-(4-phenyl-3-pyridin-2-ylbutyl)-2,3,4,7-tetrahydroazepine?
The IUPAC name of 5-(4-fluoro-1-benzofuran-7-yl)-1-(4-phenyl-3-pyridin-2-ylbutyl)-2,3,4,7-tetrahydroazepine (CID 59926469) is 5-(4-fluoro-1-benzofuran-7-yl)-1-(4-phenyl-3-pyridin-2-ylbutyl)-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 5-(4-fluoro-1-benzofuran-7-yl)-1-(4-phenyl-3-pyridin-2-ylbutyl)-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 5-(4-fluoro-1-benzofuran-7-yl)-1-(4-phenyl-3-pyridin-2-ylbutyl)-2,3,4,7-tetrahydroazepine is Fc1ccc(C2=CCN(CCC(Cc3ccccc3)c3ccccn3)CCC2)c2occc12.
What is the InChIKey of 5-(4-fluoro-1-benzofuran-7-yl)-1-(4-phenyl-3-pyridin-2-ylbutyl)-2,3,4,7-tetrahydroazepine?
The InChIKey is ITLSDMHLQMZSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O/c30-27-12-11-25(29-26(27)15-20-33-29)23-9-6-17-32(18-13-23)19-14-24(28-10-4-5-16-31-28)21-22-7-2-1-3-8-22/h1-5,7-8,10-13,15-16,20,24H,6,9,14,17-19,21H2.
What are the key properties of 5-(4-fluoro-1-benzofuran-7-yl)-1-(4-phenyl-3-pyridin-2-ylbutyl)-2,3,4,7-tetrahydroazepine?
5-(4-fluoro-1-benzofuran-7-yl)-1-(4-phenyl-3-pyridin-2-ylbutyl)-2,3,4,7-tetrahydroazepine has a molecular weight of 440.56 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-1-benzofuran-7-yl)-1-(4-phenyl-3-pyridin-2-ylbutyl)-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 59926469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).