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

C18H19FN2O4S — CID 146120729

IUPAC(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-pyridin-3-ylsulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
SMILESCOC[C@@H]1CN(S(=O)(=O)c2cccnc2)[C@H]2c3cc(F)ccc3OC[C@@H]12
InChIInChI=1S/C18H19FN2O4S/c1-24-10-12-9-21(26(22,23)14-3-2-6-20-8-14)18-15-7-13(19)4-5-17(15)25-11-16(12)18/h2-8,12,16,18H,9-11H2,1H3/t12-,16-,18-/m0/s1
InChIKeyVSSSGLMDHSGGBX-IWEFOYFVSA-N
MW378.43 g/mol
LogP2.24
Rot. Bonds4

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

(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-pyridin-3-ylsulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole (PubChem CID 146120729) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-pyridin-3-ylsulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-pyridin-3-ylsulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
PubChem CID146120729
Molecular FormulaC18H19FN2O4S
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-pyridin-3-ylsulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
SMILESCOC[C@@H]1CN(S(=O)(=O)c2cccnc2)[C@H]2c3cc(F)ccc3OC[C@@H]12
InChIInChI=1S/C18H19FN2O4S/c1-24-10-12-9-21(26(22,23)14-3-2-6-20-8-14)18-15-7-13(19)4-5-17(15)25-11-16(12)18/h2-8,12,16,18H,9-11H2,1H3/t12-,16-,18-/m0/s1
InChIKeyVSSSGLMDHSGGBX-IWEFOYFVSA-N
XLogP2.24
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-pyridin-3-ylsulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole with MolForge

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Related Compounds

(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
CID 146120765
[(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-morpholin-4-ylmethanone
CID 146120693
(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-1-(3-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
CID 146120575
[(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-cyclobutylmethanone
CID 146120738
(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(oxan-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
CID 146120799
(3S,3aS,9bR)-N-cyclopropyl-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
CID 146120809
6-(methoxymethyl)-1-methyl-5-pyridin-3-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 131695597
(2S)-2-(2-methoxyphenyl)-1-pyridin-3-ylsulfonylpiperazine
CID 124971463
(8S)-3-(methoxymethyl)-8-methyl-7-pyridin-3-ylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 97421796
3-[2-(2-fluorophenyl)azetidin-1-yl]sulfonylpyridine
CID 71978636
(5S,6S)-5-(methoxymethyl)-10-pyridin-3-ylsulfonyl-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118267500
3-(methoxymethyl)-2-methyl-8-pyridin-3-ylsulfonyl-2,8-diazaspiro[4.5]decane
CID 131648490

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-pyridin-3-ylsulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The IUPAC name of (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-pyridin-3-ylsulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole (CID 146120729) is (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-pyridin-3-ylsulfonyl-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-pyridin-3-ylsulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The canonical SMILES for (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-pyridin-3-ylsulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole is COC[C@@H]1CN(S(=O)(=O)c2cccnc2)[C@H]2c3cc(F)ccc3OC[C@@H]12.
What is the InChIKey of (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-pyridin-3-ylsulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The InChIKey is VSSSGLMDHSGGBX-IWEFOYFVSA-N. The full InChI is InChI=1S/C18H19FN2O4S/c1-24-10-12-9-21(26(22,23)14-3-2-6-20-8-14)18-15-7-13(19)4-5-17(15)25-11-16(12)18/h2-8,12,16,18H,9-11H2,1H3/t12-,16-,18-/m0/s1.
What are the key properties of (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-pyridin-3-ylsulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-pyridin-3-ylsulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole has a molecular weight of 378.43 g/mol, XLogP of 2.24, 4 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-pyridin-3-ylsulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole is sourced from PubChem (CID 146120729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).