tert-butyl N-[(6R,7S)-3-bromo-6-methyl-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]carbamate

C15H19BrN2O4 — CID 158548139

IUPACtert-butyl N-[(6R,7S)-3-bromo-6-methyl-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]carbamate
SMILESC[C@H]1Oc2cc(Br)cnc2CC(=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H19BrN2O4/c1-8-13(18-14(20)22-15(2,3)4)11(19)6-10-12(21-8)5-9(16)7-17-10/h5,7-8,13H,6H2,1-4H3,(H,18,20)/t8-,13+/m1/s1
InChIKeyXCAFSKZIEIQPKT-OQPBUACISA-N
MW371.23 g/mol
LogP2.63
Rot. Bonds1

About tert-butyl N-[(6R,7S)-3-bromo-6-methyl-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]carbamate

tert-butyl N-[(6R,7S)-3-bromo-6-methyl-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]carbamate (PubChem CID 158548139) has the molecular formula C15H19BrN2O4 and a molecular weight of 371.23 g/mol. Its IUPAC name is tert-butyl N-[(6R,7S)-3-bromo-6-methyl-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6R,7S)-3-bromo-6-methyl-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]carbamate
PubChem CID158548139
Molecular FormulaC15H19BrN2O4
Molecular Weight371.23 g/mol
Exact Mass370.05
IUPAC Nametert-butyl N-[(6R,7S)-3-bromo-6-methyl-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]carbamate
SMILESC[C@H]1Oc2cc(Br)cnc2CC(=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H19BrN2O4/c1-8-13(18-14(20)22-15(2,3)4)11(19)6-10-12(21-8)5-9(16)7-17-10/h5,7-8,13H,6H2,1-4H3,(H,18,20)/t8-,13+/m1/s1
InChIKeyXCAFSKZIEIQPKT-OQPBUACISA-N
XLogP2.63
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(6R,7S)-3-bromo-6-methyl-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate
CID 177053985
tert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate
CID 177205812
tert-butyl N-[(7S,8R)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate
CID 177204831
[(2R,3S)-8-bromo-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamic acid
CID 130299054
tert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen
CID 144568067
(3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840504
tert-butyl N-[(2R,3S)-2-methyl-4-oxo-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 67076806
tert-butyl N-[(2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 176982067
tert-butyl N-[1-(5-bromopyrimidin-2-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395587
tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate
CID 172529779
tert-butyl N-[(6R,7S)-3-amino-6-hydroxy-5,6,7,8-tetrahydroquinolin-7-yl]carbamate
CID 131739721
tert-butyl N-(3-amino-5-bromo-2-pyridinyl)carbamate
CID 66820532

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6R,7S)-3-bromo-6-methyl-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(6R,7S)-3-bromo-6-methyl-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]carbamate (CID 158548139) is tert-butyl N-[(6R,7S)-3-bromo-6-methyl-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6R,7S)-3-bromo-6-methyl-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6R,7S)-3-bromo-6-methyl-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]carbamate is C[C@H]1Oc2cc(Br)cnc2CC(=O)[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(6R,7S)-3-bromo-6-methyl-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]carbamate?
The InChIKey is XCAFSKZIEIQPKT-OQPBUACISA-N. The full InChI is InChI=1S/C15H19BrN2O4/c1-8-13(18-14(20)22-15(2,3)4)11(19)6-10-12(21-8)5-9(16)7-17-10/h5,7-8,13H,6H2,1-4H3,(H,18,20)/t8-,13+/m1/s1.
What are the key properties of tert-butyl N-[(6R,7S)-3-bromo-6-methyl-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]carbamate?
tert-butyl N-[(6R,7S)-3-bromo-6-methyl-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]carbamate has a molecular weight of 371.23 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6R,7S)-3-bromo-6-methyl-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]carbamate is sourced from PubChem (CID 158548139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).