(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole

C21H24FNO4S — CID 146120702

IUPAC(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
SMILESCOC[C@@H]1CN(Cc2ccc(S(C)(=O)=O)cc2)[C@H]2c3cc(F)ccc3OC[C@@H]12
InChIInChI=1S/C21H24FNO4S/c1-26-12-15-11-23(10-14-3-6-17(7-4-14)28(2,24)25)21-18-9-16(22)5-8-20(18)27-13-19(15)21/h3-9,15,19,21H,10-13H2,1-2H3/t15-,19-,21-/m0/s1
InChIKeyXDQQPBPTFTULSJ-ZRCAFCQKSA-N
MW405.49 g/mol
LogP3.06
Rot. Bonds5

About (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole

(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole (PubChem CID 146120702) has the molecular formula C21H24FNO4S and a molecular weight of 405.49 g/mol. Its IUPAC name is (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
PubChem CID146120702
Molecular FormulaC21H24FNO4S
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
SMILESCOC[C@@H]1CN(Cc2ccc(S(C)(=O)=O)cc2)[C@H]2c3cc(F)ccc3OC[C@@H]12
InChIInChI=1S/C21H24FNO4S/c1-26-12-15-11-23(10-14-3-6-17(7-4-14)28(2,24)25)21-18-9-16(22)5-8-20(18)27-13-19(15)21/h3-9,15,19,21H,10-13H2,1-2H3/t15-,19-,21-/m0/s1
InChIKeyXDQQPBPTFTULSJ-ZRCAFCQKSA-N
XLogP3.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-[(4-methylsulfonylphenyl)methyl]-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)-8-fluoro-3-(methoxymethyl)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The IUPAC name of (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole (CID 146120702) is (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole.
What is the SMILES notation for (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The canonical SMILES for (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole is COC[C@@H]1CN(Cc2ccc(S(C)(=O)=O)cc2)[C@H]2c3cc(F)ccc3OC[C@@H]12.
What is the InChIKey of (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The InChIKey is XDQQPBPTFTULSJ-ZRCAFCQKSA-N. The full InChI is InChI=1S/C21H24FNO4S/c1-26-12-15-11-23(10-14-3-6-17(7-4-14)28(2,24)25)21-18-9-16(22)5-8-20(18)27-13-19(15)21/h3-9,15,19,21H,10-13H2,1-2H3/t15-,19-,21-/m0/s1.
What are the key properties of (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole has a molecular weight of 405.49 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole is sourced from PubChem (CID 146120702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).