(Z)-2-acetamido-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid

C17H16N2O4 — CID 18802161

IUPAC(Z)-2-acetamido-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid
SMILESCC(=O)N/C(=C\c1cc2cccc3c2n(c1=O)CCC3)C(=O)O
InChIInChI=1S/C17H16N2O4/c1-10(20)18-14(17(22)23)9-13-8-12-5-2-4-11-6-3-7-19(15(11)12)16(13)21/h2,4-5,8-9H,3,6-7H2,1H3,(H,18,20)(H,22,23)/b14-9-
InChIKeyBDXGPYNASPWNRF-ZROIWOOFSA-N
MW312.33 g/mol
LogP1.51
Rot. Bonds3

About (Z)-2-acetamido-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid

(Z)-2-acetamido-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid (PubChem CID 18802161) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is (Z)-2-acetamido-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-acetamido-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid
PubChem CID18802161
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name(Z)-2-acetamido-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid
SMILESCC(=O)N/C(=C\c1cc2cccc3c2n(c1=O)CCC3)C(=O)O
InChIInChI=1S/C17H16N2O4/c1-10(20)18-14(17(22)23)9-13-8-12-5-2-4-11-6-3-7-19(15(11)12)16(13)21/h2,4-5,8-9H,3,6-7H2,1H3,(H,18,20)(H,22,23)/b14-9-
InChIKeyBDXGPYNASPWNRF-ZROIWOOFSA-N
XLogP1.51
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
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 (Z)-2-acetamido-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid?
The IUPAC name of (Z)-2-acetamido-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid (CID 18802161) is (Z)-2-acetamido-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-acetamido-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-acetamido-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid is CC(=O)N/C(=C\c1cc2cccc3c2n(c1=O)CCC3)C(=O)O.
What is the InChIKey of (Z)-2-acetamido-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid?
The InChIKey is BDXGPYNASPWNRF-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-10(20)18-14(17(22)23)9-13-8-12-5-2-4-11-6-3-7-19(15(11)12)16(13)21/h2,4-5,8-9H,3,6-7H2,1H3,(H,18,20)(H,22,23)/b14-9-.
What are the key properties of (Z)-2-acetamido-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid?
(Z)-2-acetamido-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid has a molecular weight of 312.33 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-acetamido-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid is sourced from PubChem (CID 18802161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).