5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-methylamino]acetate;methane;(E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide

C55H71Br5N14O9 — CID 159023413

IUPAC5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-methylamino]acetate;methane;(E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide
SMILESBr.C.CCOC(=O)CN(C)Cc1cc(Br)cnc1N.CN1CC(=O)Nc2ncc(/C=C/C(=O)O)cc2C1.CN1CC(=O)Nc2ncc(/C=C/C(=O)OC(C)(C)C)cc2C1.CN1CC(=O)Nc2ncc(Br)cc2C1.Nc1ncc(Br)cc1CBr
InChIInChI=1S/C16H21N3O3.C12H13N3O3.C11H16BrN3O2.C9H10BrN3O.C6H6Br2N2.CH4.BrH/c1-16(2,3)22-14(21)6-5-11-7-12-9-19(4)10-13(20)18-15(12)17-8-11;1-15-6-9-4-8(2-3-11(17)18)5-13-12(9)14-10(16)7-15;1-3-17-10(16)7-15(2)6-8-4-9(12)5-14-11(8)13;1-13-4-6-2-7(10)3-11-9(6)12-8(14)5-13;7-2-4-1-5(8)3-10-6(4)9;;/h5-8H,9-10H2,1-4H3,(H,17,18,20);2-5H,6-7H2,1H3,(H,17,18)(H,13,14,16);4-5H,3,6-7H2,1-2H3,(H2,13,14);2-3H,4-5H2,1H3,(H,11,12,14);1,3H,2H2,(H2,9,10);1H4;1H/b6-5+;3-2+;;;;;
InChIKeyLEGJAIWZSWYPOY-WZSRMJBJSA-N
MW1471.78 g/mol
LogP8.57
Rot. Bonds10

About 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-methylamino]acetate;methane;(E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide

5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-methylamino]acetate;methane;(E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide (PubChem CID 159023413) has the molecular formula C55H71Br5N14O9 and a molecular weight of 1471.78 g/mol. Its IUPAC name is 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-methylamino]acetate;methane;(E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide.

Molecular Properties

Compound Name5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-methylamino]acetate;methane;(E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide
PubChem CID159023413
Molecular FormulaC55H71Br5N14O9
Molecular Weight1471.78 g/mol
Exact Mass1466.14
IUPAC Name5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-methylamino]acetate;methane;(E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide
SMILESBr.C.CCOC(=O)CN(C)Cc1cc(Br)cnc1N.CN1CC(=O)Nc2ncc(/C=C/C(=O)O)cc2C1.CN1CC(=O)Nc2ncc(/C=C/C(=O)OC(C)(C)C)cc2C1.CN1CC(=O)Nc2ncc(Br)cc2C1.Nc1ncc(Br)cc1CBr
InChIInChI=1S/C16H21N3O3.C12H13N3O3.C11H16BrN3O2.C9H10BrN3O.C6H6Br2N2.CH4.BrH/c1-16(2,3)22-14(21)6-5-11-7-12-9-19(4)10-13(20)18-15(12)17-8-11;1-15-6-9-4-8(2-3-11(17)18)5-13-12(9)14-10(16)7-15;1-3-17-10(16)7-15(2)6-8-4-9(12)5-14-11(8)13;1-13-4-6-2-7(10)3-11-9(6)12-8(14)5-13;7-2-4-1-5(8)3-10-6(4)9;;/h5-8H,9-10H2,1-4H3,(H,17,18,20);2-5H,6-7H2,1H3,(H,17,18)(H,13,14,16);4-5H,3,6-7H2,1-2H3,(H2,13,14);2-3H,4-5H2,1H3,(H,11,12,14);1,3H,2H2,(H2,9,10);1H4;1H/b6-5+;3-2+;;;;;
InChIKeyLEGJAIWZSWYPOY-WZSRMJBJSA-N
XLogP8.57
TPSA306.65 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001471.78
LogP ≤ 58.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-methylamino]acetate;methane;(E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-methylamino]acetate;methane;(E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide?
The IUPAC name of 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-methylamino]acetate;methane;(E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide (CID 159023413) is 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-methylamino]acetate;methane;(E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide.
What is the SMILES notation for 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-methylamino]acetate;methane;(E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide?
The canonical SMILES for 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-methylamino]acetate;methane;(E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide is Br.C.CCOC(=O)CN(C)Cc1cc(Br)cnc1N.CN1CC(=O)Nc2ncc(/C=C/C(=O)O)cc2C1.CN1CC(=O)Nc2ncc(/C=C/C(=O)OC(C)(C)C)cc2C1.CN1CC(=O)Nc2ncc(Br)cc2C1.Nc1ncc(Br)cc1CBr.
What is the InChIKey of 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-methylamino]acetate;methane;(E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide?
The InChIKey is LEGJAIWZSWYPOY-WZSRMJBJSA-N. The full InChI is InChI=1S/C16H21N3O3.C12H13N3O3.C11H16BrN3O2.C9H10BrN3O.C6H6Br2N2.CH4.BrH/c1-16(2,3)22-14(21)6-5-11-7-12-9-19(4)10-13(20)18-15(12)17-8-11;1-15-6-9-4-8(2-3-11(17)18)5-13-12(9)14-10(16)7-15;1-3-17-10(16)7-15(2)6-8-4-9(12)5-14-11(8)13;1-13-4-6-2-7(10)3-11-9(6)12-8(14)5-13;7-2-4-1-5(8)3-10-6(4)9;;/h5-8H,9-10H2,1-4H3,(H,17,18,20);2-5H,6-7H2,1H3,(H,17,18)(H,13,14,16);4-5H,3,6-7H2,1-2H3,(H2,13,14);2-3H,4-5H2,1H3,(H,11,12,14);1,3H,2H2,(H2,9,10);1H4;1H/b6-5+;3-2+;;;;;.
What are the key properties of 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-methylamino]acetate;methane;(E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide?
5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-methylamino]acetate;methane;(E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide has a molecular weight of 1471.78 g/mol, XLogP of 8.57, 10 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-4-methyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-methylamino]acetate;methane;(E)-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide is sourced from PubChem (CID 159023413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).