(5-bromofuran-2-yl)-[(1S,9R)-10-(4-fluorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone

C23H18BrFN2O4S — CID 98046380

IUPAC(5-bromofuran-2-yl)-[(1S,9R)-10-(4-fluorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone
SMILESCOc1cccc2c1O[C@]1(C)C[C@@H]2N(C(=O)c2ccc(Br)o2)C(=S)N1c1ccc(F)cc1
InChIInChI=1S/C23H18BrFN2O4S/c1-23-12-16(15-4-3-5-17(29-2)20(15)31-23)26(21(28)18-10-11-19(24)30-18)22(32)27(23)14-8-6-13(25)7-9-14/h3-11,16H,12H2,1-2H3/t16-,23+/m0/s1
InChIKeyAOZZPANOXUXNPG-QMHKHESXSA-N
MW517.38 g/mol
LogP5.68
Rot. Bonds3

About (5-bromofuran-2-yl)-[(1S,9R)-10-(4-fluorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone

(5-bromofuran-2-yl)-[(1S,9R)-10-(4-fluorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone (PubChem CID 98046380) has the molecular formula C23H18BrFN2O4S and a molecular weight of 517.38 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[(1S,9R)-10-(4-fluorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[(1S,9R)-10-(4-fluorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone
PubChem CID98046380
Molecular FormulaC23H18BrFN2O4S
Molecular Weight517.38 g/mol
Exact Mass516.02
IUPAC Name(5-bromofuran-2-yl)-[(1S,9R)-10-(4-fluorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone
SMILESCOc1cccc2c1O[C@]1(C)C[C@@H]2N(C(=O)c2ccc(Br)o2)C(=S)N1c1ccc(F)cc1
InChIInChI=1S/C23H18BrFN2O4S/c1-23-12-16(15-4-3-5-17(29-2)20(15)31-23)26(21(28)18-10-11-19(24)30-18)22(32)27(23)14-8-6-13(25)7-9-14/h3-11,16H,12H2,1-2H3/t16-,23+/m0/s1
InChIKeyAOZZPANOXUXNPG-QMHKHESXSA-N
XLogP5.68
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.38
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-bromofuran-2-yl)-[(1S,9R)-10-(4-fluorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[(1S,9R)-10-(4-fluorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[(1S,9R)-10-(4-fluorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone (CID 98046380) is (5-bromofuran-2-yl)-[(1S,9R)-10-(4-fluorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[(1S,9R)-10-(4-fluorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[(1S,9R)-10-(4-fluorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone is COc1cccc2c1O[C@]1(C)C[C@@H]2N(C(=O)c2ccc(Br)o2)C(=S)N1c1ccc(F)cc1.
What is the InChIKey of (5-bromofuran-2-yl)-[(1S,9R)-10-(4-fluorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone?
The InChIKey is AOZZPANOXUXNPG-QMHKHESXSA-N. The full InChI is InChI=1S/C23H18BrFN2O4S/c1-23-12-16(15-4-3-5-17(29-2)20(15)31-23)26(21(28)18-10-11-19(24)30-18)22(32)27(23)14-8-6-13(25)7-9-14/h3-11,16H,12H2,1-2H3/t16-,23+/m0/s1.
What are the key properties of (5-bromofuran-2-yl)-[(1S,9R)-10-(4-fluorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone?
(5-bromofuran-2-yl)-[(1S,9R)-10-(4-fluorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone has a molecular weight of 517.38 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[(1S,9R)-10-(4-fluorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone is sourced from PubChem (CID 98046380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).