tert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate

C23H30F3N3O3 — CID 155198762

IUPACtert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(F)(F)F)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H30F3N3O3/c1-6-10-29(11-7-2)20(30)16-12-15-8-9-17(23(24,25)26)14-18(15)27-19(13-16)28-21(31)32-22(3,4)5/h8-9,12,14H,6-7,10-11,13H2,1-5H3,(H,27,28,31)
InChIKeyOWEJZCYFMBZPMK-UHFFFAOYSA-N
MW453.51 g/mol
LogP5.70
Rot. Bonds5

About tert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate

tert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate (PubChem CID 155198762) has the molecular formula C23H30F3N3O3 and a molecular weight of 453.51 g/mol. Its IUPAC name is tert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate
PubChem CID155198762
Molecular FormulaC23H30F3N3O3
Molecular Weight453.51 g/mol
Exact Mass453.22
IUPAC Nametert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(F)(F)F)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H30F3N3O3/c1-6-10-29(11-7-2)20(30)16-12-15-8-9-17(23(24,25)26)14-18(15)27-19(13-16)28-21(31)32-22(3,4)5/h8-9,12,14H,6-7,10-11,13H2,1-5H3,(H,27,28,31)
InChIKeyOWEJZCYFMBZPMK-UHFFFAOYSA-N
XLogP5.70
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-8-oxaldehydoyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-oxaldehydoyl-3H-1-benzazepin-2-yl]carbamate
CID 158284521
tert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate
CID 142606454
tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate
CID 138492297
potassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane
CID 160817947
[3-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylate
CID 138643815
4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid
CID 163915771
tert-butyl 4-[4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoyl]-2-phenylpiperazine-1-carboxylate;tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
CID 163509531
2-amino-4-N,4-N-dipropyl-8-N-(1,2,3,4-tetrahydroquinolin-7-yl)-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid
CID 158863223
1-(8-acetyl-2-amino-3H-1-benzazepin-4-yl)ethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;tert-butyl N-(4,8-diacetyl-3H-1-benzazepin-2-yl)carbamate
CID 158667773
tert-butyl N-[4-(dipropylcarbamoyl)-8-[[6-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]-3H-1-benzazepin-2-yl]carbamate
CID 138492227
2-amino-8-N-methyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 139538112
2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid
CID 139570143

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate (CID 155198762) is tert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate is CCCN(CCC)C(=O)C1=Cc2ccc(C(F)(F)F)cc2N=C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate?
The InChIKey is OWEJZCYFMBZPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O3/c1-6-10-29(11-7-2)20(30)16-12-15-8-9-17(23(24,25)26)14-18(15)27-19(13-16)28-21(31)32-22(3,4)5/h8-9,12,14H,6-7,10-11,13H2,1-5H3,(H,27,28,31).
What are the key properties of tert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate?
tert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate has a molecular weight of 453.51 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate is sourced from PubChem (CID 155198762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).