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

C29H38FN3O2 — CID 70029465

IUPAC3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one
SMILESCN(C)CC(=O)N1CCC(CCC(=O)c2ccc3c(c2)CN(Cc2ccc(F)cc2)CCC3)CC1
InChIInChI=1S/C29H38FN3O2/c1-31(2)21-29(35)33-16-13-22(14-17-33)7-12-28(34)25-9-8-24-4-3-15-32(20-26(24)18-25)19-23-5-10-27(30)11-6-23/h5-6,8-11,18,22H,3-4,7,12-17,19-21H2,1-2H3
InChIKeyCXYUJEHDUXPKCY-UHFFFAOYSA-N
MW479.64 g/mol
LogP4.54
Rot. Bonds8

About 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

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 (PubChem CID 70029465) has the molecular formula C29H38FN3O2 and a molecular weight of 479.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one
PubChem CID70029465
Molecular FormulaC29H38FN3O2
Molecular Weight479.64 g/mol
Exact Mass479.29
IUPAC Name3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one
SMILESCN(C)CC(=O)N1CCC(CCC(=O)c2ccc3c(c2)CN(Cc2ccc(F)cc2)CCC3)CC1
InChIInChI=1S/C29H38FN3O2/c1-31(2)21-29(35)33-16-13-22(14-17-33)7-12-28(34)25-9-8-24-4-3-15-32(20-26(24)18-25)19-23-5-10-27(30)11-6-23/h5-6,8-11,18,22H,3-4,7,12-17,19-21H2,1-2H3
InChIKeyCXYUJEHDUXPKCY-UHFFFAOYSA-N
XLogP4.54
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.64
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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-(diethylamino)ethyl]piperidin-4-yl]-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one
CID 18620976
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
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-[(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
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-[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CC(=O)N1CCC(CCC(=O)c2ccc3c(c2)CN(Cc2ccc(F)cc2)CCC3)CC1.
What is the InChIKey of 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?
The InChIKey is CXYUJEHDUXPKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O2/c1-31(2)21-29(35)33-16-13-22(14-17-33)7-12-28(34)25-9-8-24-4-3-15-32(20-26(24)18-25)19-23-5-10-27(30)11-6-23/h5-6,8-11,18,22H,3-4,7,12-17,19-21H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 479.64 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70029465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).