4-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride

C33H38Cl2FN3O — CID 18620917

IUPAC4-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(CN2CCC(CCC(=O)c3ccc4c(c3)CN(Cc3ccc(F)cc3)CCC4)CC2)cc1
InChIInChI=1S/C33H36FN3O.2ClH/c34-32-12-7-28(8-13-32)23-37-17-1-2-29-10-11-30(20-31(29)24-37)33(38)14-9-25-15-18-36(19-16-25)22-27-5-3-26(21-35)4-6-27;;/h3-8,10-13,20,25H,1-2,9,14-19,22-24H2;2*1H
InChIKeyBLNWXNQWEALVAI-UHFFFAOYSA-N
MW582.59 g/mol
LogP7.36
Rot. Bonds8

About 4-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride

4-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride (PubChem CID 18620917) has the molecular formula C33H38Cl2FN3O and a molecular weight of 582.59 g/mol. Its IUPAC name is 4-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
PubChem CID18620917
Molecular FormulaC33H38Cl2FN3O
Molecular Weight582.59 g/mol
Exact Mass581.24
IUPAC Name4-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(CN2CCC(CCC(=O)c3ccc4c(c3)CN(Cc3ccc(F)cc3)CCC4)CC2)cc1
InChIInChI=1S/C33H36FN3O.2ClH/c34-32-12-7-28(8-13-32)23-37-17-1-2-29-10-11-30(20-31(29)24-37)33(38)14-9-25-15-18-36(19-16-25)22-27-5-3-26(21-35)4-6-27;;/h3-8,10-13,20,25H,1-2,9,14-19,22-24H2;2*1H
InChIKeyBLNWXNQWEALVAI-UHFFFAOYSA-N
XLogP7.36
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.59
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride with MolForge

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Related Compounds

1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one
CID 18620643
3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride
CID 139815100
1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one
CID 18621034
3-[1-[2-(diethylamino)ethyl]piperidin-4-yl]-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one
CID 18620976
3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one
CID 70029465
1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]propan-1-one
CID 18621089
1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 18620639
ethyl 2-[2-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate
CID 18620999
1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 70207320
3-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one
CID 18621016
1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one;dihydrochloride
CID 18620913
4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]butan-1-one
CID 18620598

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride?
The IUPAC name of 4-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride (CID 18620917) is 4-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride?
The canonical SMILES for 4-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc(CN2CCC(CCC(=O)c3ccc4c(c3)CN(Cc3ccc(F)cc3)CCC4)CC2)cc1.
What is the InChIKey of 4-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride?
The InChIKey is BLNWXNQWEALVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O.2ClH/c34-32-12-7-28(8-13-32)23-37-17-1-2-29-10-11-30(20-31(29)24-37)33(38)14-9-25-15-18-36(19-16-25)22-27-5-3-26(21-35)4-6-27;;/h3-8,10-13,20,25H,1-2,9,14-19,22-24H2;2*1H.
What are the key properties of 4-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride?
4-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride has a molecular weight of 582.59 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 18620917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).