1-[8-(3,6-dihydro-2H-pyridin-1-yl)-5-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)nonan-2-yl]-4-fluoro-2,3,6,7-tetrahydroazepine

C25H41F2N3 — CID 174154408

IUPAC1-[8-(3,6-dihydro-2H-pyridin-1-yl)-5-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)nonan-2-yl]-4-fluoro-2,3,6,7-tetrahydroazepine
SMILESCC(CCC(CCC(C)N1CCC=C(F)CC1)N1CC=C(F)CC1)N1CC=CCC1
InChIInChI=1S/C25H41F2N3/c1-21(28-15-4-3-5-16-28)8-10-25(30-19-13-24(27)14-20-30)11-9-22(2)29-17-6-7-23(26)12-18-29/h3-4,7,13,21-22,25H,5-6,8-12,14-20H2,1-2H3
InChIKeyLPMMHZCNLCLZIB-UHFFFAOYSA-N
MW421.62 g/mol
LogP5.46
Rot. Bonds9

About 1-[8-(3,6-dihydro-2H-pyridin-1-yl)-5-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)nonan-2-yl]-4-fluoro-2,3,6,7-tetrahydroazepine

1-[8-(3,6-dihydro-2H-pyridin-1-yl)-5-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)nonan-2-yl]-4-fluoro-2,3,6,7-tetrahydroazepine (PubChem CID 174154408) has the molecular formula C25H41F2N3 and a molecular weight of 421.62 g/mol. Its IUPAC name is 1-[8-(3,6-dihydro-2H-pyridin-1-yl)-5-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)nonan-2-yl]-4-fluoro-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name1-[8-(3,6-dihydro-2H-pyridin-1-yl)-5-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)nonan-2-yl]-4-fluoro-2,3,6,7-tetrahydroazepine
PubChem CID174154408
Molecular FormulaC25H41F2N3
Molecular Weight421.62 g/mol
Exact Mass421.33
IUPAC Name1-[8-(3,6-dihydro-2H-pyridin-1-yl)-5-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)nonan-2-yl]-4-fluoro-2,3,6,7-tetrahydroazepine
SMILESCC(CCC(CCC(C)N1CCC=C(F)CC1)N1CC=C(F)CC1)N1CC=CCC1
InChIInChI=1S/C25H41F2N3/c1-21(28-15-4-3-5-16-28)8-10-25(30-19-13-24(27)14-20-30)11-9-22(2)29-17-6-7-23(26)12-18-29/h3-4,7,13,21-22,25H,5-6,8-12,14-20H2,1-2H3
InChIKeyLPMMHZCNLCLZIB-UHFFFAOYSA-N
XLogP5.46
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.62
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(3,6-dihydro-2H-pyridin-1-yl)-5-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)nonan-2-yl]-4-fluoro-2,3,6,7-tetrahydroazepine?
The IUPAC name of 1-[8-(3,6-dihydro-2H-pyridin-1-yl)-5-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)nonan-2-yl]-4-fluoro-2,3,6,7-tetrahydroazepine (CID 174154408) is 1-[8-(3,6-dihydro-2H-pyridin-1-yl)-5-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)nonan-2-yl]-4-fluoro-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 1-[8-(3,6-dihydro-2H-pyridin-1-yl)-5-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)nonan-2-yl]-4-fluoro-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 1-[8-(3,6-dihydro-2H-pyridin-1-yl)-5-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)nonan-2-yl]-4-fluoro-2,3,6,7-tetrahydroazepine is CC(CCC(CCC(C)N1CCC=C(F)CC1)N1CC=C(F)CC1)N1CC=CCC1.
What is the InChIKey of 1-[8-(3,6-dihydro-2H-pyridin-1-yl)-5-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)nonan-2-yl]-4-fluoro-2,3,6,7-tetrahydroazepine?
The InChIKey is LPMMHZCNLCLZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41F2N3/c1-21(28-15-4-3-5-16-28)8-10-25(30-19-13-24(27)14-20-30)11-9-22(2)29-17-6-7-23(26)12-18-29/h3-4,7,13,21-22,25H,5-6,8-12,14-20H2,1-2H3.
What are the key properties of 1-[8-(3,6-dihydro-2H-pyridin-1-yl)-5-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)nonan-2-yl]-4-fluoro-2,3,6,7-tetrahydroazepine?
1-[8-(3,6-dihydro-2H-pyridin-1-yl)-5-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)nonan-2-yl]-4-fluoro-2,3,6,7-tetrahydroazepine has a molecular weight of 421.62 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(3,6-dihydro-2H-pyridin-1-yl)-5-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)nonan-2-yl]-4-fluoro-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 174154408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).