(E)-3-(7-hydroxy-7-methyl-8-oxo-9H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide

C24H23N3O4 — CID 146571864

IUPAC(E)-3-(7-hydroxy-7-methyl-8-oxo-9H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)C=CC(C)(O)C(=O)N3)oc2ccccc12
InChIInChI=1S/C24H23N3O4/c1-15-18-6-4-5-7-19(18)31-20(15)14-27(3)21(28)9-8-16-12-17-10-11-24(2,30)23(29)26-22(17)25-13-16/h4-13,30H,14H2,1-3H3,(H,25,26,29)/b9-8+
InChIKeyYGPKDJUXTJFGLA-CMDGGOBGSA-N
MW417.47 g/mol
LogP3.52
Rot. Bonds4

About (E)-3-(7-hydroxy-7-methyl-8-oxo-9H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide

(E)-3-(7-hydroxy-7-methyl-8-oxo-9H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide (PubChem CID 146571864) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (E)-3-(7-hydroxy-7-methyl-8-oxo-9H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-hydroxy-7-methyl-8-oxo-9H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
PubChem CID146571864
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(E)-3-(7-hydroxy-7-methyl-8-oxo-9H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)C=CC(C)(O)C(=O)N3)oc2ccccc12
InChIInChI=1S/C24H23N3O4/c1-15-18-6-4-5-7-19(18)31-20(15)14-27(3)21(28)9-8-16-12-17-10-11-24(2,30)23(29)26-22(17)25-13-16/h4-13,30H,14H2,1-3H3,(H,25,26,29)/b9-8+
InChIKeyYGPKDJUXTJFGLA-CMDGGOBGSA-N
XLogP3.52
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(7-hydroxy-7-methyl-8-oxo-9H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-hydroxy-7-methyl-8-oxo-9H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(7-hydroxy-7-methyl-8-oxo-9H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide (CID 146571864) is (E)-3-(7-hydroxy-7-methyl-8-oxo-9H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(7-hydroxy-7-methyl-8-oxo-9H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(7-hydroxy-7-methyl-8-oxo-9H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)C=CC(C)(O)C(=O)N3)oc2ccccc12.
What is the InChIKey of (E)-3-(7-hydroxy-7-methyl-8-oxo-9H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The InChIKey is YGPKDJUXTJFGLA-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-15-18-6-4-5-7-19(18)31-20(15)14-27(3)21(28)9-8-16-12-17-10-11-24(2,30)23(29)26-22(17)25-13-16/h4-13,30H,14H2,1-3H3,(H,25,26,29)/b9-8+.
What are the key properties of (E)-3-(7-hydroxy-7-methyl-8-oxo-9H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
(E)-3-(7-hydroxy-7-methyl-8-oxo-9H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide has a molecular weight of 417.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-hydroxy-7-methyl-8-oxo-9H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 146571864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).