7-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine

C27H36F2N2O — CID 21108122

IUPAC7-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC(C)N1CCc2ccc(OCCCN3CCC(c4ccc(F)cc4F)CC3)cc2CC1
InChIInChI=1S/C27H36F2N2O/c1-20(2)31-15-10-21-4-6-25(18-23(21)11-16-31)32-17-3-12-30-13-8-22(9-14-30)26-7-5-24(28)19-27(26)29/h4-7,18-20,22H,3,8-17H2,1-2H3
InChIKeyPEFMFSYFQBXBCU-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.42
Rot. Bonds7

About 7-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine

7-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 21108122) has the molecular formula C27H36F2N2O and a molecular weight of 442.59 g/mol. Its IUPAC name is 7-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID21108122
Molecular FormulaC27H36F2N2O
Molecular Weight442.59 g/mol
Exact Mass442.28
IUPAC Name7-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC(C)N1CCc2ccc(OCCCN3CCC(c4ccc(F)cc4F)CC3)cc2CC1
InChIInChI=1S/C27H36F2N2O/c1-20(2)31-15-10-21-4-6-25(18-23(21)11-16-31)32-17-3-12-30-13-8-22(9-14-30)26-7-5-24(28)19-27(26)29/h4-7,18-20,22H,3,8-17H2,1-2H3
InChIKeyPEFMFSYFQBXBCU-UHFFFAOYSA-N
XLogP5.42
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.42
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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Related Compounds

7-[3-[4-(2-methylphenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
CID 21108107
4-(2,4-difluorophenyl)-1-propan-2-ylpiperidine
CID 59361746
ethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 142171690
2-methyl-1-[7-[3-[4-(4-methylphenyl)piperidin-1-yl]propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one
CID 21108106
(3R)-3-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine
CID 142165697
[1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 67697649
7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
CID 44536677
5-[3-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]propoxy]-2-methyl-1,3-benzothiazole
CID 10180659
3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 58627735
(1S)-1-[2-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanol
CID 107720623
5-[5-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]pentoxy]-2-methyl-1,3-benzothiazole
CID 10182471
3-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-1H-indole-5-carbonitrile
CID 10134202

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine (CID 21108122) is 7-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine is CC(C)N1CCc2ccc(OCCCN3CCC(c4ccc(F)cc4F)CC3)cc2CC1.
What is the InChIKey of 7-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is PEFMFSYFQBXBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N2O/c1-20(2)31-15-10-21-4-6-25(18-23(21)11-16-31)32-17-3-12-30-13-8-22(9-14-30)26-7-5-24(28)19-27(26)29/h4-7,18-20,22H,3,8-17H2,1-2H3.
What are the key properties of 7-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine?
7-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 442.59 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 21108122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).