7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine

C18H26F2N2O — CID 72725528

IUPAC7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESFC1(F)CCN(CCCOc2ccc3c(c2)CCNCC3)CC1
InChIInChI=1S/C18H26F2N2O/c19-18(20)6-11-22(12-7-18)10-1-13-23-17-3-2-15-4-8-21-9-5-16(15)14-17/h2-3,14,21H,1,4-13H2
InChIKeyFWDVKDASAFTDAN-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.87
Rot. Bonds5

About 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine

7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 72725528) has the molecular formula C18H26F2N2O and a molecular weight of 324.42 g/mol. Its IUPAC name is 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID72725528
Molecular FormulaC18H26F2N2O
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESFC1(F)CCN(CCCOc2ccc3c(c2)CCNCC3)CC1
InChIInChI=1S/C18H26F2N2O/c19-18(20)6-11-22(12-7-18)10-1-13-23-17-3-2-15-4-8-21-9-5-16(15)14-17/h2-3,14,21H,1,4-13H2
InChIKeyFWDVKDASAFTDAN-UHFFFAOYSA-N
XLogP2.87
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
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 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 72725528) is 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine is FC1(F)CCN(CCCOc2ccc3c(c2)CCNCC3)CC1.
What is the InChIKey of 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is FWDVKDASAFTDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O/c19-18(20)6-11-22(12-7-18)10-1-13-23-17-3-2-15-4-8-21-9-5-16(15)14-17/h2-3,14,21H,1,4-13H2.
What are the key properties of 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 324.42 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 72725528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).