tert-butyl 6-(3-methylphenyl)-1,2,4,5,7,8,9,10-octahydrobenzo[h][3]benzazepine-3-carboxylate

C26H33NO2 — CID 58495097

IUPACtert-butyl 6-(3-methylphenyl)-1,2,4,5,7,8,9,10-octahydrobenzo[h][3]benzazepine-3-carboxylate
SMILESCc1cccc(-c2c3c(cc4c2CCN(C(=O)OC(C)(C)C)CC4)CCCC3)c1
InChIInChI=1S/C26H33NO2/c1-18-8-7-10-21(16-18)24-22-11-6-5-9-19(22)17-20-12-14-27(15-13-23(20)24)25(28)29-26(2,3)4/h7-8,10,16-17H,5-6,9,11-15H2,1-4H3
InChIKeyQHNBVLNWGIVTHD-UHFFFAOYSA-N
MW391.56 g/mol
LogP5.88
Rot. Bonds1

About tert-butyl 6-(3-methylphenyl)-1,2,4,5,7,8,9,10-octahydrobenzo[h][3]benzazepine-3-carboxylate

tert-butyl 6-(3-methylphenyl)-1,2,4,5,7,8,9,10-octahydrobenzo[h][3]benzazepine-3-carboxylate (PubChem CID 58495097) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is tert-butyl 6-(3-methylphenyl)-1,2,4,5,7,8,9,10-octahydrobenzo[h][3]benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-methylphenyl)-1,2,4,5,7,8,9,10-octahydrobenzo[h][3]benzazepine-3-carboxylate
PubChem CID58495097
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Nametert-butyl 6-(3-methylphenyl)-1,2,4,5,7,8,9,10-octahydrobenzo[h][3]benzazepine-3-carboxylate
SMILESCc1cccc(-c2c3c(cc4c2CCN(C(=O)OC(C)(C)C)CC4)CCCC3)c1
InChIInChI=1S/C26H33NO2/c1-18-8-7-10-21(16-18)24-22-11-6-5-9-19(22)17-20-12-14-27(15-13-23(20)24)25(28)29-26(2,3)4/h7-8,10,16-17H,5-6,9,11-15H2,1-4H3
InChIKeyQHNBVLNWGIVTHD-UHFFFAOYSA-N
XLogP5.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 6-(3-methylphenyl)-1,2,4,5,7,8,9,10-octahydrobenzo[h][3]benzazepine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 1-(2-methoxyethyl)-11-phenyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
CID 71289679
tert-butyl 5-phenyl-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 70666975
tert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 118681356
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate
CID 171499341
tert-butyl 11-methyl-3-oxo-6,7,9,10-tetrahydro-4H-pyrano[3,2-h][3]benzazepine-8-carboxylate
CID 147687529
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid
CID 174657732
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 11-pentan-3-yl-1,2,3,4,6,7,9,10-octahydropyrido[3,2-h][3]benzazepine-8-carboxylate
CID 122521703
tert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate
CID 70667080

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-methylphenyl)-1,2,4,5,7,8,9,10-octahydrobenzo[h][3]benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 6-(3-methylphenyl)-1,2,4,5,7,8,9,10-octahydrobenzo[h][3]benzazepine-3-carboxylate (CID 58495097) is tert-butyl 6-(3-methylphenyl)-1,2,4,5,7,8,9,10-octahydrobenzo[h][3]benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-methylphenyl)-1,2,4,5,7,8,9,10-octahydrobenzo[h][3]benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 6-(3-methylphenyl)-1,2,4,5,7,8,9,10-octahydrobenzo[h][3]benzazepine-3-carboxylate is Cc1cccc(-c2c3c(cc4c2CCN(C(=O)OC(C)(C)C)CC4)CCCC3)c1.
What is the InChIKey of tert-butyl 6-(3-methylphenyl)-1,2,4,5,7,8,9,10-octahydrobenzo[h][3]benzazepine-3-carboxylate?
The InChIKey is QHNBVLNWGIVTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO2/c1-18-8-7-10-21(16-18)24-22-11-6-5-9-19(22)17-20-12-14-27(15-13-23(20)24)25(28)29-26(2,3)4/h7-8,10,16-17H,5-6,9,11-15H2,1-4H3.
What are the key properties of tert-butyl 6-(3-methylphenyl)-1,2,4,5,7,8,9,10-octahydrobenzo[h][3]benzazepine-3-carboxylate?
tert-butyl 6-(3-methylphenyl)-1,2,4,5,7,8,9,10-octahydrobenzo[h][3]benzazepine-3-carboxylate has a molecular weight of 391.56 g/mol, XLogP of 5.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-methylphenyl)-1,2,4,5,7,8,9,10-octahydrobenzo[h][3]benzazepine-3-carboxylate is sourced from PubChem (CID 58495097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).