(1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H24N4O4 — CID 175641711

About (1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175641711) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 175641711
• Molecular Formula: C22H24N4O4
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.18
• IUPAC Name: (1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CN(Cc1ccon1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccoc2)C1
• InChI: InChI=1S/C22H24N4O4/c1-24(13-19-5-7-30-23-19)11-16-2-3-20-18-8-15(10-26(20)22(16)28)9-25(12-18)21(27)17-4-6-29-14-17/h2-7,14-15,18H,8-13H2,1H3/t15-,18+/m0/s1
• InChIKey: GVTWEYTUDJDTIW-MAUKXSAKSA-N
• XLogP: 2.32
• TPSA: 84.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175641711) is (1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(Cc1ccon1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccoc2)C1.

What is the InChIKey of (1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is GVTWEYTUDJDTIW-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-24(13-19-5-7-30-23-19)11-16-2-3-20-18-8-15(10-26(20)22(16)28)9-25(12-18)21(27)17-4-6-29-14-17/h2-7,14-15,18H,8-13H2,1H3/t15-,18+/m0/s1.

What are the key properties of (1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 408.46 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175641711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).