(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride

C15H18ClN3O5 — CID 66966559

IUPAC(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride
SMILESCCOC(=O)CN1CC(=O)Nc2ncc(/C=C/C(=O)O)cc2C1.Cl
InChIInChI=1S/C15H17N3O5.ClH/c1-2-23-14(22)9-18-7-11-5-10(3-4-13(20)21)6-16-15(11)17-12(19)8-18;/h3-6H,2,7-9H2,1H3,(H,20,21)(H,16,17,19);1H/b4-3+;
InChIKeyUQVWIDLXEGFNBJ-BJILWQEISA-N
MW355.78 g/mol
LogP0.92
Rot. Bonds5

About (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride

(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride (PubChem CID 66966559) has the molecular formula C15H18ClN3O5 and a molecular weight of 355.78 g/mol. Its IUPAC name is (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride
PubChem CID66966559
Molecular FormulaC15H18ClN3O5
Molecular Weight355.78 g/mol
Exact Mass355.09
IUPAC Name(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride
SMILESCCOC(=O)CN1CC(=O)Nc2ncc(/C=C/C(=O)O)cc2C1.Cl
InChIInChI=1S/C15H17N3O5.ClH/c1-2-23-14(22)9-18-7-11-5-10(3-4-13(20)21)6-16-15(11)17-12(19)8-18;/h3-6H,2,7-9H2,1H3,(H,20,21)(H,16,17,19);1H/b4-3+;
InChIKeyUQVWIDLXEGFNBJ-BJILWQEISA-N
XLogP0.92
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride (CID 66966559) is (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride is CCOC(=O)CN1CC(=O)Nc2ncc(/C=C/C(=O)O)cc2C1.Cl.
What is the InChIKey of (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride?
The InChIKey is UQVWIDLXEGFNBJ-BJILWQEISA-N. The full InChI is InChI=1S/C15H17N3O5.ClH/c1-2-23-14(22)9-18-7-11-5-10(3-4-13(20)21)6-16-15(11)17-12(19)8-18;/h3-6H,2,7-9H2,1H3,(H,20,21)(H,16,17,19);1H/b4-3+;.
What are the key properties of (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride?
(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride has a molecular weight of 355.78 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 66966559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).