3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride

C27H34ClFN2O2 — CID 139815100

IUPAC3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride
SMILESCC(=O)N1CCC(CCC(=O)c2ccc3c(c2)CN(Cc2ccc(F)cc2)CCC3)CC1.Cl
InChIInChI=1S/C27H33FN2O2.ClH/c1-20(31)30-15-12-21(13-16-30)6-11-27(32)24-8-7-23-3-2-14-29(19-25(23)17-24)18-22-4-9-26(28)10-5-22;/h4-5,7-10,17,21H,2-3,6,11-16,18-19H2,1H3;1H
InChIKeyGOUYWILWDAKAIY-UHFFFAOYSA-N
MW473.03 g/mol
LogP5.42
Rot. Bonds6

About 3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride

3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride (PubChem CID 139815100) has the molecular formula C27H34ClFN2O2 and a molecular weight of 473.03 g/mol. Its IUPAC name is 3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride
PubChem CID139815100
Molecular FormulaC27H34ClFN2O2
Molecular Weight473.03 g/mol
Exact Mass472.23
IUPAC Name3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride
SMILESCC(=O)N1CCC(CCC(=O)c2ccc3c(c2)CN(Cc2ccc(F)cc2)CCC3)CC1.Cl
InChIInChI=1S/C27H33FN2O2.ClH/c1-20(31)30-15-12-21(13-16-30)6-11-27(32)24-8-7-23-3-2-14-29(19-25(23)17-24)18-22-4-9-26(28)10-5-22;/h4-5,7-10,17,21H,2-3,6,11-16,18-19H2,1H3;1H
InChIKeyGOUYWILWDAKAIY-UHFFFAOYSA-N
XLogP5.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.03
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-[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
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
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
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
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
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
1-[2-[(3-chlorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 22980064
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
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 3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride?
The IUPAC name of 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) is 3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride is CC(=O)N1CCC(CCC(=O)c2ccc3c(c2)CN(Cc2ccc(F)cc2)CCC3)CC1.Cl.
What is the InChIKey of 3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride?
The InChIKey is GOUYWILWDAKAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O2.ClH/c1-20(31)30-15-12-21(13-16-30)6-11-27(32)24-8-7-23-3-2-14-29(19-25(23)17-24)18-22-4-9-26(28)10-5-22;/h4-5,7-10,17,21H,2-3,6,11-16,18-19H2,1H3;1H.
What are the key properties of 3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride?
3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride has a molecular weight of 473.03 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 139815100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).