methyl 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxylate;hydrochloride

C18H21ClN2O4 — CID 138987230

About methyl 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxylate;hydrochloride

methyl 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxylate;hydrochloride (PubChem CID 138987230) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is methyl 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: methyl 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxylate;hydrochloride
• PubChem CID: 138987230
• Molecular Formula: C18H21ClN2O4
• Molecular Weight: 364.83 g/mol
• Exact Mass: 364.12
• IUPAC Name: methyl 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxylate;hydrochloride
• SMILES: COC(=O)c1ccc(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)o1.Cl
• InChI: InChI=1S/C18H20N2O4.ClH/c1-23-18(22)16-6-5-14(24-16)11-19-8-12-7-13(10-19)15-3-2-4-17(21)20(15)9-12;/h2-6,12-13H,7-11H2,1H3;1H/t12-,13-;/m0./s1
• InChIKey: BRFHCFANIZJZPQ-QNTKWALQSA-N
• XLogP: 2.27
• TPSA: 64.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.83
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxylate;hydrochloride?

The IUPAC name of methyl 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxylate;hydrochloride (CID 138987230) is methyl 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxylate;hydrochloride.

What is the SMILES notation for methyl 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxylate;hydrochloride?

The canonical SMILES for methyl 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxylate;hydrochloride is COC(=O)c1ccc(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)o1.Cl.

What is the InChIKey of methyl 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxylate;hydrochloride?

The InChIKey is BRFHCFANIZJZPQ-QNTKWALQSA-N. The full InChI is InChI=1S/C18H20N2O4.ClH/c1-23-18(22)16-6-5-14(24-16)11-19-8-12-7-13(10-19)15-3-2-4-17(21)20(15)9-12;/h2-6,12-13H,7-11H2,1H3;1H/t12-,13-;/m0./s1.

What are the key properties of methyl 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxylate;hydrochloride?

methyl 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxylate;hydrochloride has a molecular weight of 364.83 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxylate;hydrochloride is sourced from PubChem (CID 138987230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).