(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

C24H26N4O3 — CID 166542066

IUPAC(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
SMILESCN[C@@H]1CCc2cc(/C=C/C(=O)N(C)Cc3c(C)oc4ccccc34)cnc2NC1=O
InChIInChI=1S/C24H26N4O3/c1-15-19(18-6-4-5-7-21(18)31-15)14-28(3)22(29)11-8-16-12-17-9-10-20(25-2)24(30)27-23(17)26-13-16/h4-8,11-13,20,25H,9-10,14H2,1-3H3,(H,26,27,30)/b11-8+/t20-/m1/s1
InChIKeyFSLQEBQCUFTOER-OJLWIZQOSA-N
MW418.50 g/mol
LogP3.28
Rot. Bonds5

About (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

(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 (PubChem CID 166542066) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166542066
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name(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
SMILESCN[C@@H]1CCc2cc(/C=C/C(=O)N(C)Cc3c(C)oc4ccccc34)cnc2NC1=O
InChIInChI=1S/C24H26N4O3/c1-15-19(18-6-4-5-7-21(18)31-15)14-28(3)22(29)11-8-16-12-17-9-10-20(25-2)24(30)27-23(17)26-13-16/h4-8,11-13,20,25H,9-10,14H2,1-3H3,(H,26,27,30)/b11-8+/t20-/m1/s1
InChIKeyFSLQEBQCUFTOER-OJLWIZQOSA-N
XLogP3.28
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H]1CCc2cc(/C=C/C(=O)N(C)Cc3c(C)oc4ccccc34)cnc2NC1=O.
What is the InChIKey of (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?
The InChIKey is FSLQEBQCUFTOER-OJLWIZQOSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-15-19(18-6-4-5-7-21(18)31-15)14-28(3)22(29)11-8-16-12-17-9-10-20(25-2)24(30)27-23(17)26-13-16/h4-8,11-13,20,25H,9-10,14H2,1-3H3,(H,26,27,30)/b11-8+/t20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.50 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166542066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).