8-fluoro-5-(4-fluorophenyl)-1-[2-[4-(2-propoxyethyl)piperidin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepine

C28H38F2N2O — CID 10182817

IUPAC8-fluoro-5-(4-fluorophenyl)-1-[2-[4-(2-propoxyethyl)piperidin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESCCCOCCC1CCN(CCN2CCCC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIInChI=1S/C28H38F2N2O/c1-2-19-33-20-13-22-11-15-31(16-12-22)17-18-32-14-3-4-26(23-5-7-24(29)8-6-23)27-10-9-25(30)21-28(27)32/h5-10,21-22,26H,2-4,11-20H2,1H3
InChIKeyVSAFBHQWHFPNLH-UHFFFAOYSA-N
MW456.62 g/mol
LogP6.23
Rot. Bonds9

About 8-fluoro-5-(4-fluorophenyl)-1-[2-[4-(2-propoxyethyl)piperidin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepine

8-fluoro-5-(4-fluorophenyl)-1-[2-[4-(2-propoxyethyl)piperidin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 10182817) has the molecular formula C28H38F2N2O and a molecular weight of 456.62 g/mol. Its IUPAC name is 8-fluoro-5-(4-fluorophenyl)-1-[2-[4-(2-propoxyethyl)piperidin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name8-fluoro-5-(4-fluorophenyl)-1-[2-[4-(2-propoxyethyl)piperidin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID10182817
Molecular FormulaC28H38F2N2O
Molecular Weight456.62 g/mol
Exact Mass456.30
IUPAC Name8-fluoro-5-(4-fluorophenyl)-1-[2-[4-(2-propoxyethyl)piperidin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESCCCOCCC1CCN(CCN2CCCC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIInChI=1S/C28H38F2N2O/c1-2-19-33-20-13-22-11-15-31(16-12-22)17-18-32-14-3-4-26(23-5-7-24(29)8-6-23)27-10-9-25(30)21-28(27)32/h5-10,21-22,26H,2-4,11-20H2,1H3
InChIKeyVSAFBHQWHFPNLH-UHFFFAOYSA-N
XLogP6.23
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 8-fluoro-5-(4-fluorophenyl)-1-[2-[4-(2-propoxyethyl)piperidin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 8-fluoro-5-(4-fluorophenyl)-1-[2-[4-(2-propoxyethyl)piperidin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepine (CID 10182817) is 8-fluoro-5-(4-fluorophenyl)-1-[2-[4-(2-propoxyethyl)piperidin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 8-fluoro-5-(4-fluorophenyl)-1-[2-[4-(2-propoxyethyl)piperidin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 8-fluoro-5-(4-fluorophenyl)-1-[2-[4-(2-propoxyethyl)piperidin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepine is CCCOCCC1CCN(CCN2CCCC(c3ccc(F)cc3)c3ccc(F)cc32)CC1.
What is the InChIKey of 8-fluoro-5-(4-fluorophenyl)-1-[2-[4-(2-propoxyethyl)piperidin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is VSAFBHQWHFPNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N2O/c1-2-19-33-20-13-22-11-15-31(16-12-22)17-18-32-14-3-4-26(23-5-7-24(29)8-6-23)27-10-9-25(30)21-28(27)32/h5-10,21-22,26H,2-4,11-20H2,1H3.
What are the key properties of 8-fluoro-5-(4-fluorophenyl)-1-[2-[4-(2-propoxyethyl)piperidin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepine?
8-fluoro-5-(4-fluorophenyl)-1-[2-[4-(2-propoxyethyl)piperidin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 456.62 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5-(4-fluorophenyl)-1-[2-[4-(2-propoxyethyl)piperidin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 10182817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).