(E)-N-[[7-(1,3-benzodioxol-5-yloxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide

C30H28N4O7 — CID 146571752

IUPAC(E)-N-[[7-(1,3-benzodioxol-5-yloxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide
SMILESCc1oc2c(Oc3ccc4c(c3)OCO4)cccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)NCC(C)(O)C(=O)N2
InChIInChI=1S/C30H28N4O7/c1-17-21(20-5-4-6-24(27(20)40-17)41-19-8-9-23-25(12-19)39-16-38-23)14-34(3)26(35)10-7-18-11-22-28(31-13-18)33-29(36)30(2,37)15-32-22/h4-13,32,37H,14-16H2,1-3H3,(H,31,33,36)/b10-7+
InChIKeyLKRBELRTAUNNKM-JXMROGBWSA-N
MW556.58 g/mol
LogP4.44
Rot. Bonds6

About (E)-N-[[7-(1,3-benzodioxol-5-yloxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide

(E)-N-[[7-(1,3-benzodioxol-5-yloxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide (PubChem CID 146571752) has the molecular formula C30H28N4O7 and a molecular weight of 556.58 g/mol. Its IUPAC name is (E)-N-[[7-(1,3-benzodioxol-5-yloxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[7-(1,3-benzodioxol-5-yloxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide
PubChem CID146571752
Molecular FormulaC30H28N4O7
Molecular Weight556.58 g/mol
Exact Mass556.20
IUPAC Name(E)-N-[[7-(1,3-benzodioxol-5-yloxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide
SMILESCc1oc2c(Oc3ccc4c(c3)OCO4)cccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)NCC(C)(O)C(=O)N2
InChIInChI=1S/C30H28N4O7/c1-17-21(20-5-4-6-24(27(20)40-17)41-19-8-9-23-25(12-19)39-16-38-23)14-34(3)26(35)10-7-18-11-22-28(31-13-18)33-29(36)30(2,37)15-32-22/h4-13,32,37H,14-16H2,1-3H3,(H,31,33,36)/b10-7+
InChIKeyLKRBELRTAUNNKM-JXMROGBWSA-N
XLogP4.44
TPSA135.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.58
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-N-[[7-(1,3-benzodioxol-5-yloxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide with MolForge

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Related Compounds

(E)-N-[[7-(4-cyanophenoxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide
CID 146571884
(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide
CID 146571796
(E)-3-[(3R)-3-(hydroxymethyl)-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 146571768
3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 175869613
[[7-(4-cyanophenoxy)-2-methyl-1-benzofuran-3-yl]methylamino]methyl (E)-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enoate
CID 146609600
tert-butyl (E)-3-[(3R)-3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]prop-2-enoate
CID 146609936
(E)-3-(6-hydroxy-6-methyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 146571858
(E)-3-(2,2-dimethyl-3-oxo-1,4-dihydropyrido[2,3-b]pyrazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 146571771
(E)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 10474590
3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 165369537
(E)-N-methyl-3-[(7R)-7-(methylamino)-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 166542066
3-[(3R)-3-amino-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 176732537

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[7-(1,3-benzodioxol-5-yloxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[[7-(1,3-benzodioxol-5-yloxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide (CID 146571752) is (E)-N-[[7-(1,3-benzodioxol-5-yloxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[[7-(1,3-benzodioxol-5-yloxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[[7-(1,3-benzodioxol-5-yloxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide is Cc1oc2c(Oc3ccc4c(c3)OCO4)cccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)NCC(C)(O)C(=O)N2.
What is the InChIKey of (E)-N-[[7-(1,3-benzodioxol-5-yloxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide?
The InChIKey is LKRBELRTAUNNKM-JXMROGBWSA-N. The full InChI is InChI=1S/C30H28N4O7/c1-17-21(20-5-4-6-24(27(20)40-17)41-19-8-9-23-25(12-19)39-16-38-23)14-34(3)26(35)10-7-18-11-22-28(31-13-18)33-29(36)30(2,37)15-32-22/h4-13,32,37H,14-16H2,1-3H3,(H,31,33,36)/b10-7+.
What are the key properties of (E)-N-[[7-(1,3-benzodioxol-5-yloxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide?
(E)-N-[[7-(1,3-benzodioxol-5-yloxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide has a molecular weight of 556.58 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[7-(1,3-benzodioxol-5-yloxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 146571752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).