3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid

C11H11N3O3 — CID 66966697

IUPAC3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc2c(c1)CNC(=O)CN2
InChIInChI=1S/C11H11N3O3/c15-9-6-14-11-8(5-12-9)3-7(4-13-11)1-2-10(16)17/h1-4H,5-6H2,(H,12,15)(H,13,14)(H,16,17)
InChIKeyAPFNDTZSAAKOSB-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.22
Rot. Bonds2

About 3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid

3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid (PubChem CID 66966697) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid
PubChem CID66966697
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc2c(c1)CNC(=O)CN2
InChIInChI=1S/C11H11N3O3/c15-9-6-14-11-8(5-12-9)3-7(4-13-11)1-2-10(16)17/h1-4H,5-6H2,(H,12,15)(H,13,14)(H,16,17)
InChIKeyAPFNDTZSAAKOSB-UHFFFAOYSA-N
XLogP0.22
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid?
The IUPAC name of 3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid (CID 66966697) is 3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid is O=C(O)C=Cc1cnc2c(c1)CNC(=O)CN2.
What is the InChIKey of 3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid?
The InChIKey is APFNDTZSAAKOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c15-9-6-14-11-8(5-12-9)3-7(4-13-11)1-2-10(16)17/h1-4H,5-6H2,(H,12,15)(H,13,14)(H,16,17).
What are the key properties of 3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid?
3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid has a molecular weight of 233.23 g/mol, XLogP of 0.22, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid is sourced from PubChem (CID 66966697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).