1-[3-[(2,4-difluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride

C34H42Cl2F2N2O — CID 18621108

IUPAC1-[3-[(2,4-difluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride
SMILESCc1ccccc1CN1CCC(CCCC(=O)c2ccc3c(c2)CCN(Cc2ccc(F)cc2F)CC3)CC1.Cl.Cl
InChIInChI=1S/C34H40F2N2O.2ClH/c1-25-5-2-3-7-30(25)23-37-17-13-26(14-18-37)6-4-8-34(39)29-10-9-27-15-19-38(20-16-28(27)21-29)24-31-11-12-32(35)22-33(31)36;;/h2-3,5,7,9-12,21-22,26H,4,6,8,13-20,23-24H2,1H3;2*1H
InChIKeyYVJXVWWLSUSGCC-UHFFFAOYSA-N
MW603.63 g/mol
LogP7.98
Rot. Bonds9

About 1-[3-[(2,4-difluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride

1-[3-[(2,4-difluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride (PubChem CID 18621108) has the molecular formula C34H42Cl2F2N2O and a molecular weight of 603.63 g/mol. Its IUPAC name is 1-[3-[(2,4-difluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[3-[(2,4-difluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride
PubChem CID18621108
Molecular FormulaC34H42Cl2F2N2O
Molecular Weight603.63 g/mol
Exact Mass602.26
IUPAC Name1-[3-[(2,4-difluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride
SMILESCc1ccccc1CN1CCC(CCCC(=O)c2ccc3c(c2)CCN(Cc2ccc(F)cc2F)CC3)CC1.Cl.Cl
InChIInChI=1S/C34H40F2N2O.2ClH/c1-25-5-2-3-7-30(25)23-37-17-13-26(14-18-37)6-4-8-34(39)29-10-9-27-15-19-38(20-16-28(27)21-29)24-31-11-12-32(35)22-33(31)36;;/h2-3,5,7,9-12,21-22,26H,4,6,8,13-20,23-24H2,1H3;2*1H
InChIKeyYVJXVWWLSUSGCC-UHFFFAOYSA-N
XLogP7.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.63
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-[(2,4-difluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride with MolForge

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Related Compounds

N,N-diethyl-4-[(3-fluorophenyl)-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]benzamide
CID 57392492
3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)propan-1-one
CID 10317424
3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)propan-1-one
CID 19108449
2-[1-(4-tert-Butyl-benzyl)-piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one
CID 10045023
c2-(1-Benzyl-piperidin-4-yl)-1-biphenyl-4-yl-ethanone
CID 10317034
2-(1-Benzyl-piperidin-4-yl)-6-fluoro-3,4-dihydro-2H-naphthalen-1-one
CID 10382446
N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-3,4-dimethylbenzamide
CID 23723686
(4-Fluoro-phenyl)-[1-(4-methyl-benzyl)-piperidin-4-yl]-methanone
CID 43815892
1'-[(4-Fluorophenyl)methyl]spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride
CID 45261723
2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride
CID 45261726
2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride
CID 45261734
1'-[(4-Tert-butylphenyl)methyl]spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride
CID 45261738

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,4-difluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride?
The IUPAC name of 1-[3-[(2,4-difluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride (CID 18621108) is 1-[3-[(2,4-difluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 1-[3-[(2,4-difluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 1-[3-[(2,4-difluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride is Cc1ccccc1CN1CCC(CCCC(=O)c2ccc3c(c2)CCN(Cc2ccc(F)cc2F)CC3)CC1.Cl.Cl.
What is the InChIKey of 1-[3-[(2,4-difluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride?
The InChIKey is YVJXVWWLSUSGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2N2O.2ClH/c1-25-5-2-3-7-30(25)23-37-17-13-26(14-18-37)6-4-8-34(39)29-10-9-27-15-19-38(20-16-28(27)21-29)24-31-11-12-32(35)22-33(31)36;;/h2-3,5,7,9-12,21-22,26H,4,6,8,13-20,23-24H2,1H3;2*1H.
What are the key properties of 1-[3-[(2,4-difluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride?
1-[3-[(2,4-difluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride has a molecular weight of 603.63 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,4-difluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 18621108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).