(3S,3aS,9bR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole

C23H24FN3O5S — CID 146120644

IUPAC(3S,3aS,9bR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
SMILESCc1cccc(OC[C@@H]2CN(S(=O)(=O)c3c(C)noc3C)[C@H]3c4cc(F)ccc4OC[C@@H]23)n1
InChIInChI=1S/C23H24FN3O5S/c1-13-5-4-6-21(25-13)31-11-16-10-27(33(28,29)23-14(2)26-32-15(23)3)22-18-9-17(24)7-8-20(18)30-12-19(16)22/h4-9,16,19,22H,10-12H2,1-3H3/t16-,19-,22-/m0/s1
InChIKeyQTBMHCFGJQHOPL-BPXKWBHBSA-N
MW473.53 g/mol
LogP3.58
Rot. Bonds5

About (3S,3aS,9bR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole

(3S,3aS,9bR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole (PubChem CID 146120644) has the molecular formula C23H24FN3O5S and a molecular weight of 473.53 g/mol. Its IUPAC name is (3S,3aS,9bR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,9bR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
PubChem CID146120644
Molecular FormulaC23H24FN3O5S
Molecular Weight473.53 g/mol
Exact Mass473.14
IUPAC Name(3S,3aS,9bR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
SMILESCc1cccc(OC[C@@H]2CN(S(=O)(=O)c3c(C)noc3C)[C@H]3c4cc(F)ccc4OC[C@@H]23)n1
InChIInChI=1S/C23H24FN3O5S/c1-13-5-4-6-21(25-13)31-11-16-10-27(33(28,29)23-14(2)26-32-15(23)3)22-18-9-17(24)7-8-20(18)30-12-19(16)22/h4-9,16,19,22H,10-12H2,1-3H3/t16-,19-,22-/m0/s1
InChIKeyQTBMHCFGJQHOPL-BPXKWBHBSA-N
XLogP3.58
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S,3aS,9bR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The IUPAC name of (3S,3aS,9bR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole (CID 146120644) is (3S,3aS,9bR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole.
What is the SMILES notation for (3S,3aS,9bR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The canonical SMILES for (3S,3aS,9bR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole is Cc1cccc(OC[C@@H]2CN(S(=O)(=O)c3c(C)noc3C)[C@H]3c4cc(F)ccc4OC[C@@H]23)n1.
What is the InChIKey of (3S,3aS,9bR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The InChIKey is QTBMHCFGJQHOPL-BPXKWBHBSA-N. The full InChI is InChI=1S/C23H24FN3O5S/c1-13-5-4-6-21(25-13)31-11-16-10-27(33(28,29)23-14(2)26-32-15(23)3)22-18-9-17(24)7-8-20(18)30-12-19(16)22/h4-9,16,19,22H,10-12H2,1-3H3/t16-,19-,22-/m0/s1.
What are the key properties of (3S,3aS,9bR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
(3S,3aS,9bR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole has a molecular weight of 473.53 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole is sourced from PubChem (CID 146120644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).