(3S)-3-amino-8-bromo-6-fluoro-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one;tert-butyl N-[(3S)-8-bromo-6-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate

C27H32Br2F2N4O4 — CID 167613822

IUPAC(3S)-3-amino-8-bromo-6-fluoro-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one;tert-butyl N-[(3S)-8-bromo-6-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
SMILESCN1C(=O)[C@@H](N)CCc2c(F)cc(Br)cc21.CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CCc2c(F)cc(Br)cc21
InChIInChI=1S/C16H20BrFN2O3.C11H12BrFN2O/c1-16(2,3)23-15(22)19-12-6-5-10-11(18)7-9(17)8-13(10)20(4)14(12)21;1-15-10-5-6(12)4-8(13)7(10)2-3-9(14)11(15)16/h7-8,12H,5-6H2,1-4H3,(H,19,22);4-5,9H,2-3,14H2,1H3/t12-;9-/m00/s1
InChIKeyLLGZQEAPOXEHPI-MATWGEPFSA-N
MW674.38 g/mol
LogP5.22
Rot. Bonds1

About (3S)-3-amino-8-bromo-6-fluoro-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one;tert-butyl N-[(3S)-8-bromo-6-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate

(3S)-3-amino-8-bromo-6-fluoro-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one;tert-butyl N-[(3S)-8-bromo-6-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate (PubChem CID 167613822) has the molecular formula C27H32Br2F2N4O4 and a molecular weight of 674.38 g/mol. Its IUPAC name is (3S)-3-amino-8-bromo-6-fluoro-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one;tert-butyl N-[(3S)-8-bromo-6-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate.

Molecular Properties

Compound Name(3S)-3-amino-8-bromo-6-fluoro-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one;tert-butyl N-[(3S)-8-bromo-6-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
PubChem CID167613822
Molecular FormulaC27H32Br2F2N4O4
Molecular Weight674.38 g/mol
Exact Mass672.08
IUPAC Name(3S)-3-amino-8-bromo-6-fluoro-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one;tert-butyl N-[(3S)-8-bromo-6-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
SMILESCN1C(=O)[C@@H](N)CCc2c(F)cc(Br)cc21.CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CCc2c(F)cc(Br)cc21
InChIInChI=1S/C16H20BrFN2O3.C11H12BrFN2O/c1-16(2,3)23-15(22)19-12-6-5-10-11(18)7-9(17)8-13(10)20(4)14(12)21;1-15-10-5-6(12)4-8(13)7(10)2-3-9(14)11(15)16/h7-8,12H,5-6H2,1-4H3,(H,19,22);4-5,9H,2-3,14H2,1H3/t12-;9-/m00/s1
InChIKeyLLGZQEAPOXEHPI-MATWGEPFSA-N
XLogP5.22
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.38
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-8-bromo-6-fluoro-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one;tert-butyl N-[(3S)-8-bromo-6-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-8-bromo-6-fluoro-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one;tert-butyl N-[(3S)-8-bromo-6-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate?
The IUPAC name of (3S)-3-amino-8-bromo-6-fluoro-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one;tert-butyl N-[(3S)-8-bromo-6-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate (CID 167613822) is (3S)-3-amino-8-bromo-6-fluoro-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one;tert-butyl N-[(3S)-8-bromo-6-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate.
What is the SMILES notation for (3S)-3-amino-8-bromo-6-fluoro-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one;tert-butyl N-[(3S)-8-bromo-6-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate?
The canonical SMILES for (3S)-3-amino-8-bromo-6-fluoro-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one;tert-butyl N-[(3S)-8-bromo-6-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate is CN1C(=O)[C@@H](N)CCc2c(F)cc(Br)cc21.CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CCc2c(F)cc(Br)cc21.
What is the InChIKey of (3S)-3-amino-8-bromo-6-fluoro-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one;tert-butyl N-[(3S)-8-bromo-6-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate?
The InChIKey is LLGZQEAPOXEHPI-MATWGEPFSA-N. The full InChI is InChI=1S/C16H20BrFN2O3.C11H12BrFN2O/c1-16(2,3)23-15(22)19-12-6-5-10-11(18)7-9(17)8-13(10)20(4)14(12)21;1-15-10-5-6(12)4-8(13)7(10)2-3-9(14)11(15)16/h7-8,12H,5-6H2,1-4H3,(H,19,22);4-5,9H,2-3,14H2,1H3/t12-;9-/m00/s1.
What are the key properties of (3S)-3-amino-8-bromo-6-fluoro-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one;tert-butyl N-[(3S)-8-bromo-6-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate?
(3S)-3-amino-8-bromo-6-fluoro-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one;tert-butyl N-[(3S)-8-bromo-6-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate has a molecular weight of 674.38 g/mol, XLogP of 5.22, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-8-bromo-6-fluoro-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one;tert-butyl N-[(3S)-8-bromo-6-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate is sourced from PubChem (CID 167613822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).