(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

About (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

(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 (PubChem CID 146571796) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	146571796
Molecular Formula	C24H27N5O3
Molecular Weight	433.51 g/mol
Exact Mass	433.21
IUPAC Name	(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
SMILES	Cc1oc2c(N)cccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)NCC(C)(C)C(=O)N2
InChI	InChI=1S/C24H27N5O3/c1-14-17(16-6-5-7-18(25)21(16)32-14)12-29(4)20(30)9-8-15-10-19-22(26-11-15)28-23(31)24(2,3)13-27-19/h5-11,27H,12-13,25H2,1-4H3,(H,26,28,31)/b9-8+
InChIKey	FTMPKKYNEINOIL-CMDGGOBGSA-N
XLogP	3.78
TPSA	113.49 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

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

What is the InChIKey of (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?

The InChIKey is FTMPKKYNEINOIL-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-14-17(16-6-5-7-18(25)21(16)32-14)12-29(4)20(30)9-8-15-10-19-22(26-11-15)28-23(31)24(2,3)13-27-19/h5-11,27H,12-13,25H2,1-4H3,(H,26,28,31)/b9-8+.

What are the key properties of (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?

(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 has a molecular weight of 433.51 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 146571796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).