2-hydroxy-1-[2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]ethanone;methyl 2-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate;methyl 2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylate

C60H67N3O7 — CID 160842215

IUPAC2-hydroxy-1-[2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]ethanone;methyl 2-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate;methyl 2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(Cc1ccc(C)cc1)CC(=O)C2.COC(=O)c1ccc2c(c1)CN(Cc1ccc(C)cc1)CCC2.Cc1ccc(CN2CCCc3ccc(C(=O)CO)cc3C2)cc1
InChIInChI=1S/C20H21NO3.2C20H23NO2/c1-14-3-5-15(6-4-14)11-21-12-18-9-17(20(23)24-2)8-7-16(18)10-19(22)13-21;1-15-5-7-16(8-6-15)13-21-11-3-4-17-9-10-18(20(22)23-2)12-19(17)14-21;1-15-4-6-16(7-5-15)12-21-10-2-3-17-8-9-18(20(23)14-22)11-19(17)13-21/h3-9H,10-13H2,1-2H3;5-10,12H,3-4,11,13-14H2,1-2H3;4-9,11,22H,2-3,10,12-14H2,1H3
InChIKeySIEGZDVICSGWGV-UHFFFAOYSA-N
MW942.21 g/mol
LogP9.76
Rot. Bonds10

About 2-hydroxy-1-[2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]ethanone;methyl 2-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate;methyl 2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylate

2-hydroxy-1-[2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]ethanone;methyl 2-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate;methyl 2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylate (PubChem CID 160842215) has the molecular formula C60H67N3O7 and a molecular weight of 942.21 g/mol. Its IUPAC name is 2-hydroxy-1-[2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]ethanone;methyl 2-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate;methyl 2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylate.

Molecular Properties

Compound Name2-hydroxy-1-[2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]ethanone;methyl 2-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate;methyl 2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylate
PubChem CID160842215
Molecular FormulaC60H67N3O7
Molecular Weight942.21 g/mol
Exact Mass941.50
IUPAC Name2-hydroxy-1-[2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]ethanone;methyl 2-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate;methyl 2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(Cc1ccc(C)cc1)CC(=O)C2.COC(=O)c1ccc2c(c1)CN(Cc1ccc(C)cc1)CCC2.Cc1ccc(CN2CCCc3ccc(C(=O)CO)cc3C2)cc1
InChIInChI=1S/C20H21NO3.2C20H23NO2/c1-14-3-5-15(6-4-14)11-21-12-18-9-17(20(23)24-2)8-7-16(18)10-19(22)13-21;1-15-5-7-16(8-6-15)13-21-11-3-4-17-9-10-18(20(22)23-2)12-19(17)14-21;1-15-4-6-16(7-5-15)12-21-10-2-3-17-8-9-18(20(23)14-22)11-19(17)13-21/h3-9H,10-13H2,1-2H3;5-10,12H,3-4,11,13-14H2,1-2H3;4-9,11,22H,2-3,10,12-14H2,1H3
InChIKeySIEGZDVICSGWGV-UHFFFAOYSA-N
XLogP9.76
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.21
LogP ≤ 59.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-hydroxy-1-[2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]ethanone;methyl 2-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate;methyl 2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylate with MolForge

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Related Compounds

2-[(4-chlorophenyl)methyl]-8-(2-hydroxyacetyl)-3,5-dihydro-1H-2-benzazepin-4-one
CID 147678935
methyl 2-(4-methylbenzoyl)-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate
CID 147078097
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
methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582407
8-(2-hydroxyacetyl)-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,5-dihydro-1H-2-benzazepin-4-one
CID 147127069
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
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
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
methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride
CID 18621055
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
methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate
CID 45227471
methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300470

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]ethanone;methyl 2-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate;methyl 2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylate?
The IUPAC name of 2-hydroxy-1-[2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]ethanone;methyl 2-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate;methyl 2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylate (CID 160842215) is 2-hydroxy-1-[2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]ethanone;methyl 2-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate;methyl 2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylate.
What is the SMILES notation for 2-hydroxy-1-[2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]ethanone;methyl 2-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate;methyl 2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylate?
The canonical SMILES for 2-hydroxy-1-[2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]ethanone;methyl 2-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate;methyl 2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylate is COC(=O)c1ccc2c(c1)CN(Cc1ccc(C)cc1)CC(=O)C2.COC(=O)c1ccc2c(c1)CN(Cc1ccc(C)cc1)CCC2.Cc1ccc(CN2CCCc3ccc(C(=O)CO)cc3C2)cc1.
What is the InChIKey of 2-hydroxy-1-[2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]ethanone;methyl 2-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate;methyl 2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylate?
The InChIKey is SIEGZDVICSGWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3.2C20H23NO2/c1-14-3-5-15(6-4-14)11-21-12-18-9-17(20(23)24-2)8-7-16(18)10-19(22)13-21;1-15-5-7-16(8-6-15)13-21-11-3-4-17-9-10-18(20(22)23-2)12-19(17)14-21;1-15-4-6-16(7-5-15)12-21-10-2-3-17-8-9-18(20(23)14-22)11-19(17)13-21/h3-9H,10-13H2,1-2H3;5-10,12H,3-4,11,13-14H2,1-2H3;4-9,11,22H,2-3,10,12-14H2,1H3.
What are the key properties of 2-hydroxy-1-[2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]ethanone;methyl 2-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate;methyl 2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylate?
2-hydroxy-1-[2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]ethanone;methyl 2-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate;methyl 2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylate has a molecular weight of 942.21 g/mol, XLogP of 9.76, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]ethanone;methyl 2-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate;methyl 2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylate is sourced from PubChem (CID 160842215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).