(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide;hydrochloride

C22H23ClN4O3 — CID 23658178

IUPAC(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide;hydrochloride
SMILESCN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)COCC(=O)N2.Cl
InChIInChI=1S/C22H22N4O3.ClH/c1-25(12-18-10-16-5-3-4-6-19(16)26(18)2)21(28)8-7-15-9-17-13-29-14-20(27)24-22(17)23-11-15;/h3-11H,12-14H2,1-2H3,(H,23,24,27);1H/b8-7+;
InChIKeyZXDTZTKDMZHMMW-USRGLUTNSA-N
MW426.90 g/mol
LogP3.14
Rot. Bonds4

About (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide;hydrochloride

(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide;hydrochloride (PubChem CID 23658178) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide;hydrochloride
PubChem CID23658178
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide;hydrochloride
SMILESCN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)COCC(=O)N2.Cl
InChIInChI=1S/C22H22N4O3.ClH/c1-25(12-18-10-16-5-3-4-6-19(16)26(18)2)21(28)8-7-15-9-17-13-29-14-20(27)24-22(17)23-11-15;/h3-11H,12-14H2,1-2H3,(H,23,24,27);1H/b8-7+;
InChIKeyZXDTZTKDMZHMMW-USRGLUTNSA-N
XLogP3.14
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide;hydrochloride (CID 23658178) is (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide;hydrochloride is CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)COCC(=O)N2.Cl.
What is the InChIKey of (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide;hydrochloride?
The InChIKey is ZXDTZTKDMZHMMW-USRGLUTNSA-N. The full InChI is InChI=1S/C22H22N4O3.ClH/c1-25(12-18-10-16-5-3-4-6-19(16)26(18)2)21(28)8-7-15-9-17-13-29-14-20(27)24-22(17)23-11-15;/h3-11H,12-14H2,1-2H3,(H,23,24,27);1H/b8-7+;.
What are the key properties of (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide;hydrochloride?
(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide;hydrochloride has a molecular weight of 426.90 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 23658178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).