tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C23H28N2O3 — CID 67161584

IUPACtert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(C(=O)NCc3ccccc3)cc2CC1
InChIInChI=1S/C23H28N2O3/c1-23(2,3)28-22(27)25-13-11-18-9-10-20(15-19(18)12-14-25)21(26)24-16-17-7-5-4-6-8-17/h4-10,15H,11-14,16H2,1-3H3,(H,24,26)
InChIKeyUTQRIHJEQGNREB-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.95
Rot. Bonds3

About tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 67161584) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID67161584
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Nametert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(C(=O)NCc3ccccc3)cc2CC1
InChIInChI=1S/C23H28N2O3/c1-23(2,3)28-22(27)25-13-11-18-9-10-20(15-19(18)12-14-25)21(26)24-16-17-7-5-4-6-8-17/h4-10,15H,11-14,16H2,1-3H3,(H,24,26)
InChIKeyUTQRIHJEQGNREB-UHFFFAOYSA-N
XLogP3.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59190812
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70947563
N-benzyl-3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 58277930
tert-butyl N-[5-(benzylcarbamoyl)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 22719645
tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate
CID 164888188
N-benzyl-2-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 135359138
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 59536542
tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58940751

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 67161584) is tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(C(=O)NCc3ccccc3)cc2CC1.
What is the InChIKey of tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is UTQRIHJEQGNREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-23(2,3)28-22(27)25-13-11-18-9-10-20(15-19(18)12-14-25)21(26)24-16-17-7-5-4-6-8-17/h4-10,15H,11-14,16H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 67161584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).