7-bromo-4-(3-morpholin-4-ylpropyl)-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-[4-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 2-(3-morpholin-4-ylpropylamino)acetate;ethyl 2-oxoacetate;methane;(E)-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid

C88H136Br2N18O19 — CID 157123403

IUPAC7-bromo-4-(3-morpholin-4-ylpropyl)-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-[4-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 2-(3-morpholin-4-ylpropylamino)acetate;ethyl 2-oxoacetate;methane;(E)-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid
SMILESC.CC(C)(C)OC(=O)/C=C/c1cnc2c(c1)CN(CCCN1CCOCC1)CC(=O)N2.CCOC(=O)C=O.CCOC(=O)CN(CCCN1CCOCC1)Cc1cc(Br)cnc1N.CCOC(=O)CNCCCN1CCOCC1.O=C(O)/C=C/c1cnc2c(c1)CN(CCCN1CCOCC1)CC(=O)N2.O=C1CN(CCCN2CCOCC2)Cc2cc(Br)cnc2N1
InChIInChI=1S/C22H32N4O4.C18H24N4O4.C17H27BrN4O3.C15H21BrN4O2.C11H22N2O3.C4H6O3.CH4/c1-22(2,3)30-20(28)6-5-17-13-18-15-26(16-19(27)24-21(18)23-14-17)8-4-7-25-9-11-29-12-10-25;23-16-13-22(5-1-4-21-6-8-26-9-7-21)12-15-10-14(2-3-17(24)25)11-19-18(15)20-16;1-2-25-16(23)13-22(5-3-4-21-6-8-24-9-7-21)12-14-10-15(18)11-20-17(14)19;16-13-8-12-10-20(11-14(21)18-15(12)17-9-13)3-1-2-19-4-6-22-7-5-19;1-2-16-11(14)10-12-4-3-5-13-6-8-15-9-7-13;1-2-7-4(6)3-5;/h5-6,13-14H,4,7-12,15-16H2,1-3H3,(H,23,24,27);2-3,10-11H,1,4-9,12-13H2,(H,24,25)(H,19,20,23);10-11H,2-9,12-13H2,1H3,(H2,19,20);8-9H,1-7,10-11H2,(H,17,18,21);12H,2-10H2,1H3;3H,2H2,1H3;1H4/b6-5+;3-2+;;;;;
InChIKeyAIFWQQLUZSCENB-WZSRMJBJSA-N
MW1909.97 g/mol
LogP5.65
Rot. Bonds34

About 7-bromo-4-(3-morpholin-4-ylpropyl)-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-[4-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 2-(3-morpholin-4-ylpropylamino)acetate;ethyl 2-oxoacetate;methane;(E)-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid

7-bromo-4-(3-morpholin-4-ylpropyl)-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-[4-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 2-(3-morpholin-4-ylpropylamino)acetate;ethyl 2-oxoacetate;methane;(E)-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid (PubChem CID 157123403) has the molecular formula C88H136Br2N18O19 and a molecular weight of 1909.97 g/mol. Its IUPAC name is 7-bromo-4-(3-morpholin-4-ylpropyl)-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-[4-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 2-(3-morpholin-4-ylpropylamino)acetate;ethyl 2-oxoacetate;methane;(E)-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid.

Molecular Properties

Compound Name7-bromo-4-(3-morpholin-4-ylpropyl)-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-[4-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 2-(3-morpholin-4-ylpropylamino)acetate;ethyl 2-oxoacetate;methane;(E)-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid
PubChem CID157123403
Molecular FormulaC88H136Br2N18O19
Molecular Weight1909.97 g/mol
Exact Mass1906.86
IUPAC Name7-bromo-4-(3-morpholin-4-ylpropyl)-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-[4-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 2-(3-morpholin-4-ylpropylamino)acetate;ethyl 2-oxoacetate;methane;(E)-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid
SMILESC.CC(C)(C)OC(=O)/C=C/c1cnc2c(c1)CN(CCCN1CCOCC1)CC(=O)N2.CCOC(=O)C=O.CCOC(=O)CN(CCCN1CCOCC1)Cc1cc(Br)cnc1N.CCOC(=O)CNCCCN1CCOCC1.O=C(O)/C=C/c1cnc2c(c1)CN(CCCN1CCOCC1)CC(=O)N2.O=C1CN(CCCN2CCOCC2)Cc2cc(Br)cnc2N1
InChIInChI=1S/C22H32N4O4.C18H24N4O4.C17H27BrN4O3.C15H21BrN4O2.C11H22N2O3.C4H6O3.CH4/c1-22(2,3)30-20(28)6-5-17-13-18-15-26(16-19(27)24-21(18)23-14-17)8-4-7-25-9-11-29-12-10-25;23-16-13-22(5-1-4-21-6-8-26-9-7-21)12-15-10-14(2-3-17(24)25)11-19-18(15)20-16;1-2-25-16(23)13-22(5-3-4-21-6-8-24-9-7-21)12-14-10-15(18)11-20-17(14)19;16-13-8-12-10-20(11-14(21)18-15(12)17-9-13)3-1-2-19-4-6-22-7-5-19;1-2-16-11(14)10-12-4-3-5-13-6-8-15-9-7-13;1-2-7-4(6)3-5;/h5-6,13-14H,4,7-12,15-16H2,1-3H3,(H,23,24,27);2-3,10-11H,1,4-9,12-13H2,(H,24,25)(H,19,20,23);10-11H,2-9,12-13H2,1H3,(H2,19,20);8-9H,1-7,10-11H2,(H,17,18,21);12H,2-10H2,1H3;3H,2H2,1H3;1H4/b6-5+;3-2+;;;;;
InChIKeyAIFWQQLUZSCENB-WZSRMJBJSA-N
XLogP5.65
TPSA411.79 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds34
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001909.97
LogP ≤ 55.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 7-bromo-4-(3-morpholin-4-ylpropyl)-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-[4-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 2-(3-morpholin-4-ylpropylamino)acetate;ethyl 2-oxoacetate;methane;(E)-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(3-morpholin-4-ylpropyl)-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-[4-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 2-(3-morpholin-4-ylpropylamino)acetate;ethyl 2-oxoacetate;methane;(E)-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid?
The IUPAC name of 7-bromo-4-(3-morpholin-4-ylpropyl)-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-[4-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 2-(3-morpholin-4-ylpropylamino)acetate;ethyl 2-oxoacetate;methane;(E)-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid (CID 157123403) is 7-bromo-4-(3-morpholin-4-ylpropyl)-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-[4-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 2-(3-morpholin-4-ylpropylamino)acetate;ethyl 2-oxoacetate;methane;(E)-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid.
What is the SMILES notation for 7-bromo-4-(3-morpholin-4-ylpropyl)-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-[4-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 2-(3-morpholin-4-ylpropylamino)acetate;ethyl 2-oxoacetate;methane;(E)-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid?
The canonical SMILES for 7-bromo-4-(3-morpholin-4-ylpropyl)-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-[4-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 2-(3-morpholin-4-ylpropylamino)acetate;ethyl 2-oxoacetate;methane;(E)-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid is C.CC(C)(C)OC(=O)/C=C/c1cnc2c(c1)CN(CCCN1CCOCC1)CC(=O)N2.CCOC(=O)C=O.CCOC(=O)CN(CCCN1CCOCC1)Cc1cc(Br)cnc1N.CCOC(=O)CNCCCN1CCOCC1.O=C(O)/C=C/c1cnc2c(c1)CN(CCCN1CCOCC1)CC(=O)N2.O=C1CN(CCCN2CCOCC2)Cc2cc(Br)cnc2N1.
What is the InChIKey of 7-bromo-4-(3-morpholin-4-ylpropyl)-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-[4-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 2-(3-morpholin-4-ylpropylamino)acetate;ethyl 2-oxoacetate;methane;(E)-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid?
The InChIKey is AIFWQQLUZSCENB-WZSRMJBJSA-N. The full InChI is InChI=1S/C22H32N4O4.C18H24N4O4.C17H27BrN4O3.C15H21BrN4O2.C11H22N2O3.C4H6O3.CH4/c1-22(2,3)30-20(28)6-5-17-13-18-15-26(16-19(27)24-21(18)23-14-17)8-4-7-25-9-11-29-12-10-25;23-16-13-22(5-1-4-21-6-8-26-9-7-21)12-15-10-14(2-3-17(24)25)11-19-18(15)20-16;1-2-25-16(23)13-22(5-3-4-21-6-8-24-9-7-21)12-14-10-15(18)11-20-17(14)19;16-13-8-12-10-20(11-14(21)18-15(12)17-9-13)3-1-2-19-4-6-22-7-5-19;1-2-16-11(14)10-12-4-3-5-13-6-8-15-9-7-13;1-2-7-4(6)3-5;/h5-6,13-14H,4,7-12,15-16H2,1-3H3,(H,23,24,27);2-3,10-11H,1,4-9,12-13H2,(H,24,25)(H,19,20,23);10-11H,2-9,12-13H2,1H3,(H2,19,20);8-9H,1-7,10-11H2,(H,17,18,21);12H,2-10H2,1H3;3H,2H2,1H3;1H4/b6-5+;3-2+;;;;;.
What are the key properties of 7-bromo-4-(3-morpholin-4-ylpropyl)-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-[4-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 2-(3-morpholin-4-ylpropylamino)acetate;ethyl 2-oxoacetate;methane;(E)-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid?
7-bromo-4-(3-morpholin-4-ylpropyl)-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-[4-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 2-(3-morpholin-4-ylpropylamino)acetate;ethyl 2-oxoacetate;methane;(E)-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid has a molecular weight of 1909.97 g/mol, XLogP of 5.65, 34 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(3-morpholin-4-ylpropyl)-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (E)-3-[4-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 2-(3-morpholin-4-ylpropylamino)acetate;ethyl 2-oxoacetate;methane;(E)-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid is sourced from PubChem (CID 157123403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).