(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride

(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride (PubChem CID 10094244) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name	(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
PubChem CID	10094244
Molecular Formula	C21H23ClN4O4
Molecular Weight	430.89 g/mol
Exact Mass	430.14
IUPAC Name	(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
SMILES	CN1CC(=O)Nc2ncc(/C=C/C(=O)N(C)Cc3ccc4c(c3)OCO4)cc2C1.Cl
InChI	InChI=1S/C21H22N4O4.ClH/c1-24-11-16-7-14(9-22-21(16)23-19(26)12-24)4-6-20(27)25(2)10-15-3-5-17-18(8-15)29-13-28-17;/h3-9H,10-13H2,1-2H3,(H,22,23,26);1H/b6-4+;
InChIKey	BEDGKNVTHXYGJN-CVDVRWGVSA-N
XLogP	2.29
TPSA	84.00 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.89
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride?

The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride (CID 10094244) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride.

What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride?

The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride is CN1CC(=O)Nc2ncc(/C=C/C(=O)N(C)Cc3ccc4c(c3)OCO4)cc2C1.Cl.

What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride?

The InChIKey is BEDGKNVTHXYGJN-CVDVRWGVSA-N. The full InChI is InChI=1S/C21H22N4O4.ClH/c1-24-11-16-7-14(9-22-21(16)23-19(26)12-24)4-6-20(27)25(2)10-15-3-5-17-18(8-15)29-13-28-17;/h3-9H,10-13H2,1-2H3,(H,22,23,26);1H/b6-4+;.

What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride?

(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride has a molecular weight of 430.89 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 10094244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).