benzyl 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;benzyl 2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylamino]acetate;(E)-3-(2-oxo-4-phenylmethoxycarbonyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide

C79H79Br6N17O15 — CID 162131310

About benzyl 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;benzyl 2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylamino]acetate;(E)-3-(2-oxo-4-phenylmethoxycarbonyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide

benzyl 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;benzyl 2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylamino]acetate;(E)-3-(2-oxo-4-phenylmethoxycarbonyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide (PubChem CID 162131310) has the molecular formula C79H79Br6N17O15 and a molecular weight of 1986.03 g/mol. Its IUPAC name is benzyl 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;benzyl 2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylamino]acetate;(E)-3-(2-oxo-4-phenylmethoxycarbonyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide.

Molecular Properties

• Compound Name: benzyl 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;benzyl 2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylamino]acetate;(E)-3-(2-oxo-4-phenylmethoxycarbonyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide
• PubChem CID: 162131310
• Molecular Formula: C79H79Br6N17O15
• Molecular Weight: 1986.03 g/mol
• Exact Mass: 1979.10
• IUPAC Name: benzyl 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;benzyl 2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylamino]acetate;(E)-3-(2-oxo-4-phenylmethoxycarbonyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide
• SMILES: Br.CC(=O)/C=C/c1cnc2c(c1)CN(C(=O)OCc1ccccc1)CC(=O)N2.CCOC(=O)CNCc1cc(Br)cnc1N.Nc1ncc(Br)cc1CBr.O=C(O)/C=C/c1cnc2c(c1)CN(C(=O)OCc1ccccc1)CC(=O)N2.O=C1CN(C(=O)OCc2ccccc2)Cc2cc(Br)cnc2N1.O=C1CNCc2cc(Br)cnc2N1
• InChI: InChI=1S/C20H19N3O4.C19H17N3O5.C16H14BrN3O3.C10H14BrN3O2.C8H8BrN3O.C6H6Br2N2.BrH/c1-14(24)7-8-16-9-17-11-23(12-18(25)22-19(17)21-10-16)20(26)27-13-15-5-3-2-4-6-15;23-16-11-22(19(26)27-12-13-4-2-1-3-5-13)10-15-8-14(6-7-17(24)25)9-20-18(15)21-16;17-13-6-12-8-20(9-14(21)19-15(12)18-7-13)16(22)23-10-11-4-2-1-3-5-11;1-2-16-9(15)6-13-4-7-3-8(11)5-14-10(7)12;9-6-1-5-2-10-4-7(13)12-8(5)11-3-6;7-2-4-1-5(8)3-10-6(4)9;/h2-10H,11-13H2,1H3,(H,21,22,25);1-9H,10-12H2,(H,24,25)(H,20,21,23);1-7H,8-10H2,(H,18,19,21);3,5,13H,2,4,6H2,1H3,(H2,12,14);1,3,10H,2,4H2,(H,11,12,13);1,3H,2H2,(H2,9,10);1H/b8-7+;7-6+
• InChIKey: BZYDPQONNPCEKF-NRSRJBLRSA-N
• XLogP: 12.84
• TPSA: 439.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1986.03
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;benzyl 2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylamino]acetate;(E)-3-(2-oxo-4-phenylmethoxycarbonyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide?

The IUPAC name of benzyl 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;benzyl 2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylamino]acetate;(E)-3-(2-oxo-4-phenylmethoxycarbonyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide (CID 162131310) is benzyl 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;benzyl 2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylamino]acetate;(E)-3-(2-oxo-4-phenylmethoxycarbonyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide.

What is the SMILES notation for benzyl 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;benzyl 2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylamino]acetate;(E)-3-(2-oxo-4-phenylmethoxycarbonyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide?

The canonical SMILES for benzyl 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;benzyl 2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylamino]acetate;(E)-3-(2-oxo-4-phenylmethoxycarbonyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide is Br.CC(=O)/C=C/c1cnc2c(c1)CN(C(=O)OCc1ccccc1)CC(=O)N2.CCOC(=O)CNCc1cc(Br)cnc1N.Nc1ncc(Br)cc1CBr.O=C(O)/C=C/c1cnc2c(c1)CN(C(=O)OCc1ccccc1)CC(=O)N2.O=C1CN(C(=O)OCc2ccccc2)Cc2cc(Br)cnc2N1.O=C1CNCc2cc(Br)cnc2N1.

What is the InChIKey of benzyl 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;benzyl 2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylamino]acetate;(E)-3-(2-oxo-4-phenylmethoxycarbonyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide?

The InChIKey is BZYDPQONNPCEKF-NRSRJBLRSA-N. The full InChI is InChI=1S/C20H19N3O4.C19H17N3O5.C16H14BrN3O3.C10H14BrN3O2.C8H8BrN3O.C6H6Br2N2.BrH/c1-14(24)7-8-16-9-17-11-23(12-18(25)22-19(17)21-10-16)20(26)27-13-15-5-3-2-4-6-15;23-16-11-22(19(26)27-12-13-4-2-1-3-5-13)10-15-8-14(6-7-17(24)25)9-20-18(15)21-16;17-13-6-12-8-20(9-14(21)19-15(12)18-7-13)16(22)23-10-11-4-2-1-3-5-11;1-2-16-9(15)6-13-4-7-3-8(11)5-14-10(7)12;9-6-1-5-2-10-4-7(13)12-8(5)11-3-6;7-2-4-1-5(8)3-10-6(4)9;/h2-10H,11-13H2,1H3,(H,21,22,25);1-9H,10-12H2,(H,24,25)(H,20,21,23);1-7H,8-10H2,(H,18,19,21);3,5,13H,2,4,6H2,1H3,(H2,12,14);1,3,10H,2,4H2,(H,11,12,13);1,3H,2H2,(H2,9,10);1H/b8-7+;7-6+;;;;;.

What are the key properties of benzyl 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;benzyl 2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylamino]acetate;(E)-3-(2-oxo-4-phenylmethoxycarbonyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide?

benzyl 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;benzyl 2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylamino]acetate;(E)-3-(2-oxo-4-phenylmethoxycarbonyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide has a molecular weight of 1986.03 g/mol, XLogP of 12.84, 16 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;benzyl 2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carboxylate;5-bromo-3-(bromomethyl)pyridin-2-amine;7-bromo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylamino]acetate;(E)-3-(2-oxo-4-phenylmethoxycarbonyl-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid;hydrobromide is sourced from PubChem (CID 162131310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).