tert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate

C36H43BrN4O6 — CID 159877152

IUPACtert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2cc(-c3ccccc3)ccc2NC1=O.CC(C)(C)OC(=O)N[C@H]1CCc2cc(Br)ccc2NC1=O
InChIInChI=1S/C21H24N2O3.C15H19BrN2O3/c1-21(2,3)26-20(25)23-18-12-10-16-13-15(14-7-5-4-6-8-14)9-11-17(16)22-19(18)24;1-15(2,3)21-14(20)18-12-6-4-9-8-10(16)5-7-11(9)17-13(12)19/h4-9,11,13,18H,10,12H2,1-3H3,(H,22,24)(H,23,25);5,7-8,12H,4,6H2,1-3H3,(H,17,19)(H,18,20)/t18-;12-/m00/s1
InChIKeyNTAZQZXOJJSZIQ-NFSZIDIXSA-N
MW707.67 g/mol
LogP7.36
Rot. Bonds3

About tert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate

tert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate (PubChem CID 159877152) has the molecular formula C36H43BrN4O6 and a molecular weight of 707.67 g/mol. Its IUPAC name is tert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
PubChem CID159877152
Molecular FormulaC36H43BrN4O6
Molecular Weight707.67 g/mol
Exact Mass706.24
IUPAC Nametert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2cc(-c3ccccc3)ccc2NC1=O.CC(C)(C)OC(=O)N[C@H]1CCc2cc(Br)ccc2NC1=O
InChIInChI=1S/C21H24N2O3.C15H19BrN2O3/c1-21(2,3)26-20(25)23-18-12-10-16-13-15(14-7-5-4-6-8-14)9-11-17(16)22-19(18)24;1-15(2,3)21-14(20)18-12-6-4-9-8-10(16)5-7-11(9)17-13(12)19/h4-9,11,13,18H,10,12H2,1-3H3,(H,22,24)(H,23,25);5,7-8,12H,4,6H2,1-3H3,(H,17,19)(H,18,20)/t18-;12-/m00/s1
InChIKeyNTAZQZXOJJSZIQ-NFSZIDIXSA-N
XLogP7.36
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.67
LogP ≤ 57.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3S)-7-(2,3-dihydro-1H-tetrazol-5-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
CID 90351163
tert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
CID 90351164
tert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 130950969
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298
tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 59505686
(2R,3R,4S,5R)-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
CID 90892128
tert-butyl N-[2,2-dimethyl-3-oxo-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propyl]carbamate
CID 18651477
5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
CID 164982080
tert-butyl N-(6-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamate
CID 155190208
(3S)-7-bromo-3-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 163992923
5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118564389
5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 139444628

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate (CID 159877152) is tert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCc2cc(-c3ccccc3)ccc2NC1=O.CC(C)(C)OC(=O)N[C@H]1CCc2cc(Br)ccc2NC1=O.
What is the InChIKey of tert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate?
The InChIKey is NTAZQZXOJJSZIQ-NFSZIDIXSA-N. The full InChI is InChI=1S/C21H24N2O3.C15H19BrN2O3/c1-21(2,3)26-20(25)23-18-12-10-16-13-15(14-7-5-4-6-8-14)9-11-17(16)22-19(18)24;1-15(2,3)21-14(20)18-12-6-4-9-8-10(16)5-7-11(9)17-13(12)19/h4-9,11,13,18H,10,12H2,1-3H3,(H,22,24)(H,23,25);5,7-8,12H,4,6H2,1-3H3,(H,17,19)(H,18,20)/t18-;12-/m00/s1.
What are the key properties of tert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate?
tert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate has a molecular weight of 707.67 g/mol, XLogP of 7.36, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate is sourced from PubChem (CID 159877152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).