(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

C30H27N5O5 — CID 146571884

About (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

(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 (PubChem CID 146571884) has the molecular formula C30H27N5O5 and a molecular weight of 537.58 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 146571884
• Molecular Formula: C30H27N5O5
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.20
• IUPAC Name: (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
• SMILES: Cc1oc2c(Oc3ccc(C#N)cc3)cccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)NCC(C)(O)C(=O)N2
• InChI: InChI=1S/C30H27N5O5/c1-18-23(22-5-4-6-25(27(22)39-18)40-21-10-7-19(14-31)8-11-21)16-35(3)26(36)12-9-20-13-24-28(32-15-20)34-29(37)30(2,38)17-33-24/h4-13,15,33,38H,16-17H2,1-3H3,(H,32,34,37)/b12-9+
• InChIKey: PUCJEUJPDNKEAY-FMIVXFBMSA-N
• XLogP: 4.59
• TPSA: 140.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1oc2c(Oc3ccc(C#N)cc3)cccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)NCC(C)(O)C(=O)N2.

What is the InChIKey of (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?

The InChIKey is PUCJEUJPDNKEAY-FMIVXFBMSA-N. The full InChI is InChI=1S/C30H27N5O5/c1-18-23(22-5-4-6-25(27(22)39-18)40-21-10-7-19(14-31)8-11-21)16-35(3)26(36)12-9-20-13-24-28(32-15-20)34-29(37)30(2,38)17-33-24/h4-13,15,33,38H,16-17H2,1-3H3,(H,32,34,37)/b12-9+.

What are the key properties of (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?

(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 has a molecular weight of 537.58 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 146571884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).