[4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)piperidin-1-yl]-phenylmethanone

C29H32N2O3 — CID 52949923

IUPAC[4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(N2CCc3cc(OCc4ccccc4)ccc3C(O)C2)CC1
InChIInChI=1S/C29H32N2O3/c32-28-20-31(25-14-17-30(18-15-25)29(33)23-9-5-2-6-10-23)16-13-24-19-26(11-12-27(24)28)34-21-22-7-3-1-4-8-22/h1-12,19,25,28,32H,13-18,20-21H2
InChIKeyNTNDZKMDIGCVDQ-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.46
Rot. Bonds5

About [4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)piperidin-1-yl]-phenylmethanone

[4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)piperidin-1-yl]-phenylmethanone (PubChem CID 52949923) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is [4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)piperidin-1-yl]-phenylmethanone
PubChem CID52949923
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name[4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(N2CCc3cc(OCc4ccccc4)ccc3C(O)C2)CC1
InChIInChI=1S/C29H32N2O3/c32-28-20-31(25-14-17-30(18-15-25)29(33)23-9-5-2-6-10-23)16-13-24-19-26(11-12-27(24)28)34-21-22-7-3-1-4-8-22/h1-12,19,25,28,32H,13-18,20-21H2
InChIKeyNTNDZKMDIGCVDQ-UHFFFAOYSA-N
XLogP4.46
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carbamoyl]phenyl}-2-hydroxybutyl)-N-(2-hydroxyethyl)-5-methyl-N-(2-{4-[2-(morpholin-4-yl)ethoxy]phenyl}propan-2-yl)benzamide
CID 461077
{6-Hydroxy-1-[4-(2-pyrrolidin-1-yl-ethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl}-phenylmethanone
CID 12085942
1-(4-Tert-butylphenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one
CID 49832951
[4-(5,8-Dihydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)piperidin-1-yl]-phenylmethanone
CID 49832959
1-(4-Fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one
CID 52942926
N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-methylacetamide
CID 52944998
1-[2-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
CID 44522130
4-(5-Hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1-(4-methoxyphenyl)butan-1-one
CID 52946332
2-Benzoyl-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4410451
[6-methoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 46866051
US11111237, Example 6
CID 156208076
US11111237, Example 4
CID 156208079

Frequently Asked Questions

What is the IUPAC name of [4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)piperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)piperidin-1-yl]-phenylmethanone (CID 52949923) is [4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)piperidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCC(N2CCc3cc(OCc4ccccc4)ccc3C(O)C2)CC1.
What is the InChIKey of [4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)piperidin-1-yl]-phenylmethanone?
The InChIKey is NTNDZKMDIGCVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c32-28-20-31(25-14-17-30(18-15-25)29(33)23-9-5-2-6-10-23)16-13-24-19-26(11-12-27(24)28)34-21-22-7-3-1-4-8-22/h1-12,19,25,28,32H,13-18,20-21H2.
What are the key properties of [4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)piperidin-1-yl]-phenylmethanone?
[4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)piperidin-1-yl]-phenylmethanone has a molecular weight of 456.59 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 52949923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).