[(2R,3S)-8-bromo-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamic acid

C11H12BrN3O4 — CID 130299054

IUPAC[(2R,3S)-8-bromo-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamic acid
SMILESC[C@H]1Oc2cc(Br)cnc2N(C)C(=O)[C@H]1NC(=O)O
InChIInChI=1S/C11H12BrN3O4/c1-5-8(14-11(17)18)10(16)15(2)9-7(19-5)3-6(12)4-13-9/h3-5,8,14H,1-2H3,(H,17,18)/t5-,8+/m1/s1
InChIKeyXGVRKRXKVBHTAQ-XRGYYRRGSA-N
MW330.14 g/mol
LogP1.22
Rot. Bonds1

About [(2R,3S)-8-bromo-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamic acid

[(2R,3S)-8-bromo-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamic acid (PubChem CID 130299054) has the molecular formula C11H12BrN3O4 and a molecular weight of 330.14 g/mol. Its IUPAC name is [(2R,3S)-8-bromo-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2R,3S)-8-bromo-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamic acid
PubChem CID130299054
Molecular FormulaC11H12BrN3O4
Molecular Weight330.14 g/mol
Exact Mass329.00
IUPAC Name[(2R,3S)-8-bromo-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamic acid
SMILESC[C@H]1Oc2cc(Br)cnc2N(C)C(=O)[C@H]1NC(=O)O
InChIInChI=1S/C11H12BrN3O4/c1-5-8(14-11(17)18)10(16)15(2)9-7(19-5)3-6(12)4-13-9/h3-5,8,14H,1-2H3,(H,17,18)/t5-,8+/m1/s1
InChIKeyXGVRKRXKVBHTAQ-XRGYYRRGSA-N
XLogP1.22
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-8-bromo-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamic acid?
The IUPAC name of [(2R,3S)-8-bromo-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamic acid (CID 130299054) is [(2R,3S)-8-bromo-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamic acid.
What is the SMILES notation for [(2R,3S)-8-bromo-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamic acid?
The canonical SMILES for [(2R,3S)-8-bromo-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamic acid is C[C@H]1Oc2cc(Br)cnc2N(C)C(=O)[C@H]1NC(=O)O.
What is the InChIKey of [(2R,3S)-8-bromo-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamic acid?
The InChIKey is XGVRKRXKVBHTAQ-XRGYYRRGSA-N. The full InChI is InChI=1S/C11H12BrN3O4/c1-5-8(14-11(17)18)10(16)15(2)9-7(19-5)3-6(12)4-13-9/h3-5,8,14H,1-2H3,(H,17,18)/t5-,8+/m1/s1.
What are the key properties of [(2R,3S)-8-bromo-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamic acid?
[(2R,3S)-8-bromo-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamic acid has a molecular weight of 330.14 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-8-bromo-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamic acid is sourced from PubChem (CID 130299054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).