5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;tert-butyl (E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate;(E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoic acid;hydrobromide;hydrochloride — IUPAC name, SMILES, InChIKey & properties

Name: 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;tert-butyl (E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate;(E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoic acid;hydrobromide;hydrochloride — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;tert-butyl (E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate;(E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoic acid;hydrobromide;hydrochloride

5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;tert-butyl (E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate;(E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoic acid;hydrobromide;hydrochloride (PubChem CID 159083417) has the molecular formula C50H56Br5ClN10O13 and a molecular weight of 1440.03 g/mol. Its IUPAC name is 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;tert-butyl (E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate;(E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoic acid;hydrobromide;hydrochloride.

Molecular Properties

Compound Name	5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;tert-butyl (E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate;(E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoic acid;hydrobromide;hydrochloride
PubChem CID	159083417
Molecular Formula	C50H56Br5ClN10O13
Molecular Weight	1440.03 g/mol
Exact Mass	1433.96
IUPAC Name	5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;tert-butyl (E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate;(E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoic acid;hydrobromide;hydrochloride
SMILES	Br.CC(C)(C)OC(=O)/C=C/c1cnc2c(c1)COCC(=O)N2.CCOC(=O)COCc1cc(Br)cnc1N.Cl.Nc1ncc(Br)cc1CBr.O=C(O)/C=C/c1cnc2c(c1)COCC(=O)N2.O=C1COCc2cc(Br)cnc2N1
InChI	InChI=1S/C15H18N2O4.C11H10N2O4.C10H13BrN2O3.C8H7BrN2O2.C6H6Br2N2.BrH.ClH/c1-15(2,3)21-13(19)5-4-10-6-11-8-20-9-12(18)17-14(11)16-7-10;14-9-6-17-5-8-3-7(1-2-10(15)16)4-12-11(8)13-9;1-2-16-9(14)6-15-5-7-3-8(11)4-13-10(7)12;9-6-1-5-3-13-4-7(12)11-8(5)10-2-6;7-2-4-1-5(8)3-10-6(4)9;;/h4-7H,8-9H2,1-3H3,(H,16,17,18);1-4H,5-6H2,(H,15,16)(H,12,13,14);3-4H,2,5-6H2,1H3,(H2,12,13);1-2H,3-4H2,(H,10,11,12);1,3H,2H2,(H2,9,10);2*1H/b5-4+;2-1+;;;;;
InChIKey	GWCVRWHLUHSGQX-BDFOCLNQSA-N
XLogP	8.69
TPSA	330.61 Å²
H-Bond Donors	6
H-Bond Acceptors	19
Rotatable Bonds	10
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1440.03
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;tert-butyl (E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate;(E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoic acid;hydrobromide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;tert-butyl (E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate;(E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoic acid;hydrobromide;hydrochloride?

The IUPAC name of 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;tert-butyl (E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate;(E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoic acid;hydrobromide;hydrochloride (CID 159083417) is 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;tert-butyl (E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate;(E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoic acid;hydrobromide;hydrochloride.

What is the SMILES notation for 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;tert-butyl (E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate;(E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoic acid;hydrobromide;hydrochloride?

The canonical SMILES for 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;tert-butyl (E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate;(E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoic acid;hydrobromide;hydrochloride is Br.CC(C)(C)OC(=O)/C=C/c1cnc2c(c1)COCC(=O)N2.CCOC(=O)COCc1cc(Br)cnc1N.Cl.Nc1ncc(Br)cc1CBr.O=C(O)/C=C/c1cnc2c(c1)COCC(=O)N2.O=C1COCc2cc(Br)cnc2N1.

What is the InChIKey of 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;tert-butyl (E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate;(E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoic acid;hydrobromide;hydrochloride?

The InChIKey is GWCVRWHLUHSGQX-BDFOCLNQSA-N. The full InChI is InChI=1S/C15H18N2O4.C11H10N2O4.C10H13BrN2O3.C8H7BrN2O2.C6H6Br2N2.BrH.ClH/c1-15(2,3)21-13(19)5-4-10-6-11-8-20-9-12(18)17-14(11)16-7-10;14-9-6-17-5-8-3-7(1-2-10(15)16)4-12-11(8)13-9;1-2-16-9(14)6-15-5-7-3-8(11)4-13-10(7)12;9-6-1-5-3-13-4-7(12)11-8(5)10-2-6;7-2-4-1-5(8)3-10-6(4)9;;/h4-7H,8-9H2,1-3H3,(H,16,17,18);1-4H,5-6H2,(H,15,16)(H,12,13,14);3-4H,2,5-6H2,1H3,(H2,12,13);1-2H,3-4H2,(H,10,11,12);1,3H,2H2,(H2,9,10);2*1H/b5-4+;2-1+;;;;;.

What are the key properties of 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;tert-butyl (E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate;(E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoic acid;hydrobromide;hydrochloride?

Where does this data come from?

All data for 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-2-one;tert-butyl (E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methoxy]acetate;(E)-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enoic acid;hydrobromide;hydrochloride is sourced from PubChem (CID 159083417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).