2-[2-[(1R,9S)-3-(furan-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid

C19H20N2O6 — CID 7685291

About 2-[2-[(1R,9S)-3-(furan-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid

2-[2-[(1R,9S)-3-(furan-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid (PubChem CID 7685291) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[2-[(1R,9S)-3-(furan-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(1R,9S)-3-(furan-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid
• PubChem CID: 7685291
• Molecular Formula: C19H20N2O6
• Molecular Weight: 372.38 g/mol
• Exact Mass: 372.13
• IUPAC Name: 2-[2-[(1R,9S)-3-(furan-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid
• SMILES: O=C(O)COCC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccco3)ccc(=O)n1C2
• InChI: InChI=1S/C19H20N2O6/c22-16-4-3-14(15-2-1-5-27-15)19-13-6-12(8-21(16)19)7-20(9-13)17(23)10-26-11-18(24)25/h1-5,12-13H,6-11H2,(H,24,25)/t12-,13+/m0/s1
• InChIKey: GDXROMHMKNJUNC-QWHCGFSZSA-N
• XLogP: 1.16
• TPSA: 101.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.38
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,9S)-3-(furan-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid?

The IUPAC name of 2-[2-[(1R,9S)-3-(furan-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid (CID 7685291) is 2-[2-[(1R,9S)-3-(furan-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid.

What is the SMILES notation for 2-[2-[(1R,9S)-3-(furan-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid?

The canonical SMILES for 2-[2-[(1R,9S)-3-(furan-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccco3)ccc(=O)n1C2.

What is the InChIKey of 2-[2-[(1R,9S)-3-(furan-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid?

The InChIKey is GDXROMHMKNJUNC-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H20N2O6/c22-16-4-3-14(15-2-1-5-27-15)19-13-6-12(8-21(16)19)7-20(9-13)17(23)10-26-11-18(24)25/h1-5,12-13H,6-11H2,(H,24,25)/t12-,13+/m0/s1.

What are the key properties of 2-[2-[(1R,9S)-3-(furan-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid?

2-[2-[(1R,9S)-3-(furan-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid has a molecular weight of 372.38 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1R,9S)-3-(furan-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 7685291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).