(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-oxopropyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;ethyl 2-[2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl]acetate

C56H68Br2N12O15 — CID 123800328

IUPAC(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-oxopropyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;ethyl 2-[2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl]acetate
SMILESCCOC(=O)CN(CC(C)=O)Cc1cc(Br)cnc1N.CCOC(=O)CN1CC(=O)Nc2ncc(/C=C/C(=O)O)cc2C1.CCOC(=O)CN1CC(=O)Nc2ncc(/C=C/C(C)=O)cc2C1.CCOC(=O)CN1CC(=O)Nc2ncc(Br)cc2C1
InChIInChI=1S/C16H19N3O4.C15H17N3O5.C13H18BrN3O3.C12H14BrN3O3/c1-3-23-15(22)10-19-8-13-6-12(5-4-11(2)20)7-17-16(13)18-14(21)9-19;1-2-23-14(22)9-18-7-11-5-10(3-4-13(20)21)6-16-15(11)17-12(19)8-18;1-3-20-12(19)8-17(6-9(2)18)7-10-4-11(14)5-16-13(10)15;1-2-19-11(18)7-16-5-8-3-9(13)4-14-12(8)15-10(17)6-16/h4-7H,3,8-10H2,1-2H3,(H,17,18,21);3-6H,2,7-9H2,1H3,(H,20,21)(H,16,17,19);4-5H,3,6-8H2,1-2H3,(H2,15,16);3-4H,2,5-7H2,1H3,(H,14,15,17)/b5-4+;4-3+;;
InChIKeyDMLXSVSCBFKPHW-QIXBPOMQSA-N
MW1309.04 g/mol
LogP4.04
Rot. Bonds20

About (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-oxopropyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;ethyl 2-[2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl]acetate

(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-oxopropyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;ethyl 2-[2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl]acetate (PubChem CID 123800328) has the molecular formula C56H68Br2N12O15 and a molecular weight of 1309.04 g/mol. Its IUPAC name is (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-oxopropyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;ethyl 2-[2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl]acetate.

Molecular Properties

Compound Name(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-oxopropyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;ethyl 2-[2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl]acetate
PubChem CID123800328
Molecular FormulaC56H68Br2N12O15
Molecular Weight1309.04 g/mol
Exact Mass1306.33
IUPAC Name(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-oxopropyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;ethyl 2-[2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl]acetate
SMILESCCOC(=O)CN(CC(C)=O)Cc1cc(Br)cnc1N.CCOC(=O)CN1CC(=O)Nc2ncc(/C=C/C(=O)O)cc2C1.CCOC(=O)CN1CC(=O)Nc2ncc(/C=C/C(C)=O)cc2C1.CCOC(=O)CN1CC(=O)Nc2ncc(Br)cc2C1
InChIInChI=1S/C16H19N3O4.C15H17N3O5.C13H18BrN3O3.C12H14BrN3O3/c1-3-23-15(22)10-19-8-13-6-12(5-4-11(2)20)7-17-16(13)18-14(21)9-19;1-2-23-14(22)9-18-7-11-5-10(3-4-13(20)21)6-16-15(11)17-12(19)8-18;1-3-20-12(19)8-17(6-9(2)18)7-10-4-11(14)5-16-13(10)15;1-2-19-11(18)7-16-5-8-3-9(13)4-14-12(8)15-10(17)6-16/h4-7H,3,8-10H2,1-2H3,(H,17,18,21);3-6H,2,7-9H2,1H3,(H,20,21)(H,16,17,19);4-5H,3,6-8H2,1-2H3,(H2,15,16);3-4H,2,5-7H2,1H3,(H,14,15,17)/b5-4+;4-3+;;
InChIKeyDMLXSVSCBFKPHW-QIXBPOMQSA-N
XLogP4.04
TPSA354.48 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001309.04
LogP ≤ 54.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-oxopropyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;ethyl 2-[2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-oxopropyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;ethyl 2-[2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl]acetate?
The IUPAC name of (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-oxopropyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;ethyl 2-[2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl]acetate (CID 123800328) is (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-oxopropyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;ethyl 2-[2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl]acetate.
What is the SMILES notation for (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-oxopropyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;ethyl 2-[2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl]acetate?
The canonical SMILES for (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-oxopropyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;ethyl 2-[2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl]acetate is CCOC(=O)CN(CC(C)=O)Cc1cc(Br)cnc1N.CCOC(=O)CN1CC(=O)Nc2ncc(/C=C/C(=O)O)cc2C1.CCOC(=O)CN1CC(=O)Nc2ncc(/C=C/C(C)=O)cc2C1.CCOC(=O)CN1CC(=O)Nc2ncc(Br)cc2C1.
What is the InChIKey of (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-oxopropyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;ethyl 2-[2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl]acetate?
The InChIKey is DMLXSVSCBFKPHW-QIXBPOMQSA-N. The full InChI is InChI=1S/C16H19N3O4.C15H17N3O5.C13H18BrN3O3.C12H14BrN3O3/c1-3-23-15(22)10-19-8-13-6-12(5-4-11(2)20)7-17-16(13)18-14(21)9-19;1-2-23-14(22)9-18-7-11-5-10(3-4-13(20)21)6-16-15(11)17-12(19)8-18;1-3-20-12(19)8-17(6-9(2)18)7-10-4-11(14)5-16-13(10)15;1-2-19-11(18)7-16-5-8-3-9(13)4-14-12(8)15-10(17)6-16/h4-7H,3,8-10H2,1-2H3,(H,17,18,21);3-6H,2,7-9H2,1H3,(H,20,21)(H,16,17,19);4-5H,3,6-8H2,1-2H3,(H2,15,16);3-4H,2,5-7H2,1H3,(H,14,15,17)/b5-4+;4-3+;;.
What are the key properties of (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-oxopropyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;ethyl 2-[2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl]acetate?
(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-oxopropyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;ethyl 2-[2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl]acetate has a molecular weight of 1309.04 g/mol, XLogP of 4.04, 20 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(2-oxopropyl)amino]acetate;ethyl 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetate;ethyl 2-[2-oxo-7-[(E)-3-oxobut-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl]acetate is sourced from PubChem (CID 123800328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).