(1R,2R,6R,7R,11R)-3-(furan-2-ylmethyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one

C23H23N3O4S — CID 40721829

About (1R,2R,6R,7R,11R)-3-(furan-2-ylmethyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one

(1R,2R,6R,7R,11R)-3-(furan-2-ylmethyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (PubChem CID 40721829) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is (1R,2R,6R,7R,11R)-3-(furan-2-ylmethyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one.

Molecular Properties

• Compound Name: (1R,2R,6R,7R,11R)-3-(furan-2-ylmethyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
• PubChem CID: 40721829
• Molecular Formula: C23H23N3O4S
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.14
• IUPAC Name: (1R,2R,6R,7R,11R)-3-(furan-2-ylmethyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
• SMILES: Cn1cc(CN2C(=S)N(Cc3ccco3)[C@H]3[C@@H]2[C@H]2OC(=O)[C@@H]3C[C@H]2O)c2ccccc21
• InChI: InChI=1S/C23H23N3O4S/c1-24-10-13(15-6-2-3-7-17(15)24)11-25-20-19(16-9-18(27)21(20)30-22(16)28)26(23(25)31)12-14-5-4-8-29-14/h2-8,10,16,18-21,27H,9,11-12H2,1H3/t16-,18-,19-,20-,21+/m1/s1
• InChIKey: NHRNUEFGKHWONF-MLZLACJZSA-N
• XLogP: 2.42
• TPSA: 71.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,11R)-3-(furan-2-ylmethyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?

The IUPAC name of (1R,2R,6R,7R,11R)-3-(furan-2-ylmethyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (CID 40721829) is (1R,2R,6R,7R,11R)-3-(furan-2-ylmethyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one.

What is the SMILES notation for (1R,2R,6R,7R,11R)-3-(furan-2-ylmethyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?

The canonical SMILES for (1R,2R,6R,7R,11R)-3-(furan-2-ylmethyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one is Cn1cc(CN2C(=S)N(Cc3ccco3)[C@H]3[C@@H]2[C@H]2OC(=O)[C@@H]3C[C@H]2O)c2ccccc21.

What is the InChIKey of (1R,2R,6R,7R,11R)-3-(furan-2-ylmethyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?

The InChIKey is NHRNUEFGKHWONF-MLZLACJZSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-24-10-13(15-6-2-3-7-17(15)24)11-25-20-19(16-9-18(27)21(20)30-22(16)28)26(23(25)31)12-14-5-4-8-29-14/h2-8,10,16,18-21,27H,9,11-12H2,1H3/t16-,18-,19-,20-,21+/m1/s1.

What are the key properties of (1R,2R,6R,7R,11R)-3-(furan-2-ylmethyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?

(1R,2R,6R,7R,11R)-3-(furan-2-ylmethyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one has a molecular weight of 437.52 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6R,7R,11R)-3-(furan-2-ylmethyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one is sourced from PubChem (CID 40721829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).