(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

C15H17N3O5 — CID 59456909

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
SMILESCCOC(=O)CN1CC(=O)Nc2ncc(/C=C/C(=O)O)cc2C1
InChIInChI=1S/C15H17N3O5/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)/b4-3+
InChIKeyDGDCAEQUAWDVHF-ONEGZZNKSA-N
MW319.32 g/mol
LogP0.50
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

(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 (PubChem CID 59456909) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 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.

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
PubChem CID59456909
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
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
SMILESCCOC(=O)CN1CC(=O)Nc2ncc(/C=C/C(=O)O)cc2C1
InChIInChI=1S/C15H17N3O5/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)/b4-3+
InChIKeyDGDCAEQUAWDVHF-ONEGZZNKSA-N
XLogP0.50
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.50
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?
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 (CID 59456909) 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.
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?
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 is CCOC(=O)CN1CC(=O)Nc2ncc(/C=C/C(=O)O)cc2C1.
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?
The InChIKey is DGDCAEQUAWDVHF-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H17N3O5/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)/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?
(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 has a molecular weight of 319.32 g/mol, XLogP of 0.50, 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 is sourced from PubChem (CID 59456909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).