[[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

C29H25N5O5 — CID 146609600

IUPAC[[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
SMILESCc1oc2c(Oc3ccc(C#N)cc3)cccc2c1CNCOC(=O)/C=C/c1cnc2c(c1)NCCC(=O)N2
InChIInChI=1S/C29H25N5O5/c1-18-23(22-3-2-4-25(28(22)38-18)39-21-8-5-19(14-30)6-9-21)16-31-17-37-27(36)10-7-20-13-24-29(33-15-20)34-26(35)11-12-32-24/h2-10,13,15,31-32H,11-12,16-17H2,1H3,(H,33,34,35)/b10-7+
InChIKeyONVGYAHXIKPNEM-JXMROGBWSA-N
MW523.55 g/mol
LogP4.86
Rot. Bonds8

About [[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

[[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 (PubChem CID 146609600) has the molecular formula C29H25N5O5 and a molecular weight of 523.55 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID146609600
Molecular FormulaC29H25N5O5
Molecular Weight523.55 g/mol
Exact Mass523.19
IUPAC Name[[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
SMILESCc1oc2c(Oc3ccc(C#N)cc3)cccc2c1CNCOC(=O)/C=C/c1cnc2c(c1)NCCC(=O)N2
InChIInChI=1S/C29H25N5O5/c1-18-23(22-3-2-4-25(28(22)38-18)39-21-8-5-19(14-30)6-9-21)16-31-17-37-27(36)10-7-20-13-24-29(33-15-20)34-26(35)11-12-32-24/h2-10,13,15,31-32H,11-12,16-17H2,1H3,(H,33,34,35)/b10-7+
InChIKeyONVGYAHXIKPNEM-JXMROGBWSA-N
XLogP4.86
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is Cc1oc2c(Oc3ccc(C#N)cc3)cccc2c1CNCOC(=O)/C=C/c1cnc2c(c1)NCCC(=O)N2.
What is the InChIKey of [[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?
The InChIKey is ONVGYAHXIKPNEM-JXMROGBWSA-N. The full InChI is InChI=1S/C29H25N5O5/c1-18-23(22-3-2-4-25(28(22)38-18)39-21-8-5-19(14-30)6-9-21)16-31-17-37-27(36)10-7-20-13-24-29(33-15-20)34-26(35)11-12-32-24/h2-10,13,15,31-32H,11-12,16-17H2,1H3,(H,33,34,35)/b10-7+.
What are the key properties of [[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?
[[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 has a molecular weight of 523.55 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 146609600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).