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

C22H26Cl2N4O3 — CID 10344417

IUPAC(E)-N-[(3-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
SMILESCCOc1c(Cl)cccc1CN(C)C(=O)/C=C/c1cnc2c(c1)CN(C)CC(=O)N2.Cl
InChIInChI=1S/C22H25ClN4O3.ClH/c1-4-30-21-16(6-5-7-18(21)23)13-27(3)20(29)9-8-15-10-17-12-26(2)14-19(28)25-22(17)24-11-15;/h5-11H,4,12-14H2,1-3H3,(H,24,25,28);1H/b9-8+;
InChIKeyZFOFQOHLHBBJSZ-HRNDJLQDSA-N
MW465.38 g/mol
LogP3.61
Rot. Bonds6

About (E)-N-[(3-chloro-2-ethoxyphenyl)methyl]-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-[(3-chloro-2-ethoxyphenyl)methyl]-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 10344417) has the molecular formula C22H26Cl2N4O3 and a molecular weight of 465.38 g/mol. Its IUPAC name is (E)-N-[(3-chloro-2-ethoxyphenyl)methyl]-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-[(3-chloro-2-ethoxyphenyl)methyl]-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 CID10344417
Molecular FormulaC22H26Cl2N4O3
Molecular Weight465.38 g/mol
Exact Mass464.14
IUPAC Name(E)-N-[(3-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
SMILESCCOc1c(Cl)cccc1CN(C)C(=O)/C=C/c1cnc2c(c1)CN(C)CC(=O)N2.Cl
InChIInChI=1S/C22H25ClN4O3.ClH/c1-4-30-21-16(6-5-7-18(21)23)13-27(3)20(29)9-8-15-10-17-12-26(2)14-19(28)25-22(17)24-11-15;/h5-11H,4,12-14H2,1-3H3,(H,24,25,28);1H/b9-8+;
InChIKeyZFOFQOHLHBBJSZ-HRNDJLQDSA-N
XLogP3.61
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 53.61
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-[(3-chloro-2-ethoxyphenyl)methyl]-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-[(3-chloro-2-ethoxyphenyl)methyl]-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 10344417) is (E)-N-[(3-chloro-2-ethoxyphenyl)methyl]-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-[(3-chloro-2-ethoxyphenyl)methyl]-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-[(3-chloro-2-ethoxyphenyl)methyl]-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 CCOc1c(Cl)cccc1CN(C)C(=O)/C=C/c1cnc2c(c1)CN(C)CC(=O)N2.Cl.
What is the InChIKey of (E)-N-[(3-chloro-2-ethoxyphenyl)methyl]-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 ZFOFQOHLHBBJSZ-HRNDJLQDSA-N. The full InChI is InChI=1S/C22H25ClN4O3.ClH/c1-4-30-21-16(6-5-7-18(21)23)13-27(3)20(29)9-8-15-10-17-12-26(2)14-19(28)25-22(17)24-11-15;/h5-11H,4,12-14H2,1-3H3,(H,24,25,28);1H/b9-8+;.
What are the key properties of (E)-N-[(3-chloro-2-ethoxyphenyl)methyl]-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-[(3-chloro-2-ethoxyphenyl)methyl]-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 465.38 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-chloro-2-ethoxyphenyl)methyl]-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 10344417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).