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

C31H44FN3O — CID 18620976

IUPAC3-[1-[2-(diethylamino)ethyl]piperidin-4-yl]-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one
SMILESCCN(CC)CCN1CCC(CCC(=O)c2ccc3c(c2)CN(Cc2ccc(F)cc2)CCC3)CC1
InChIInChI=1S/C31H44FN3O/c1-3-33(4-2)20-21-34-18-15-25(16-19-34)9-14-31(36)28-11-10-27-6-5-17-35(24-29(27)22-28)23-26-7-12-30(32)13-8-26/h7-8,10-13,22,25H,3-6,9,14-21,23-24H2,1-2H3
InChIKeyNTYGLQNISOUWFX-UHFFFAOYSA-N
MW493.71 g/mol
LogP5.79
Rot. Bonds11

About 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

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 (PubChem CID 18620976) has the molecular formula C31H44FN3O and a molecular weight of 493.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[1-[2-(diethylamino)ethyl]piperidin-4-yl]-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one
PubChem CID18620976
Molecular FormulaC31H44FN3O
Molecular Weight493.71 g/mol
Exact Mass493.35
IUPAC Name3-[1-[2-(diethylamino)ethyl]piperidin-4-yl]-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one
SMILESCCN(CC)CCN1CCC(CCC(=O)c2ccc3c(c2)CN(Cc2ccc(F)cc2)CCC3)CC1
InChIInChI=1S/C31H44FN3O/c1-3-33(4-2)20-21-34-18-15-25(16-19-34)9-14-31(36)28-11-10-27-6-5-17-35(24-29(27)22-28)23-26-7-12-30(32)13-8-26/h7-8,10-13,22,25H,3-6,9,14-21,23-24H2,1-2H3
InChIKeyNTYGLQNISOUWFX-UHFFFAOYSA-N
XLogP5.79
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.71
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one
CID 18620643
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-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one
CID 18621034
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
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-[(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-[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-[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
1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propan-1-one;dihydrochloride
CID 139815086

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)CCN1CCC(CCC(=O)c2ccc3c(c2)CN(Cc2ccc(F)cc2)CCC3)CC1.
What is the InChIKey of 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?
The InChIKey is NTYGLQNISOUWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FN3O/c1-3-33(4-2)20-21-34-18-15-25(16-19-34)9-14-31(36)28-11-10-27-6-5-17-35(24-29(27)22-28)23-26-7-12-30(32)13-8-26/h7-8,10-13,22,25H,3-6,9,14-21,23-24H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 493.71 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18620976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).