[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methanone

C20H19F2NO4 — CID 72864656

IUPAC[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
SMILESCOc1ccc(F)c(F)c1C(=O)N1C[C@@H]2c3ccccc3OC[C@]2(CO)C1
InChIInChI=1S/C20H19F2NO4/c1-26-16-7-6-14(21)18(22)17(16)19(25)23-8-13-12-4-2-3-5-15(12)27-11-20(13,9-23)10-24/h2-7,13,24H,8-11H2,1H3/t13-,20-/m1/s1
InChIKeyGUJWITKEMNLHIQ-ZUOKHONESA-N
MW375.37 g/mol
LogP2.58
Rot. Bonds3

About [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methanone

[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methanone (PubChem CID 72864656) has the molecular formula C20H19F2NO4 and a molecular weight of 375.37 g/mol. Its IUPAC name is [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
PubChem CID72864656
Molecular FormulaC20H19F2NO4
Molecular Weight375.37 g/mol
Exact Mass375.13
IUPAC Name[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
SMILESCOc1ccc(F)c(F)c1C(=O)N1C[C@@H]2c3ccccc3OC[C@]2(CO)C1
InChIInChI=1S/C20H19F2NO4/c1-26-16-7-6-14(21)18(22)17(16)19(25)23-8-13-12-4-2-3-5-15(12)27-11-20(13,9-23)10-24/h2-7,13,24H,8-11H2,1H3/t13-,20-/m1/s1
InChIKeyGUJWITKEMNLHIQ-ZUOKHONESA-N
XLogP2.58
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
The IUPAC name of [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methanone (CID 72864656) is [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methanone.
What is the SMILES notation for [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
The canonical SMILES for [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methanone is COc1ccc(F)c(F)c1C(=O)N1C[C@@H]2c3ccccc3OC[C@]2(CO)C1.
What is the InChIKey of [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
The InChIKey is GUJWITKEMNLHIQ-ZUOKHONESA-N. The full InChI is InChI=1S/C20H19F2NO4/c1-26-16-7-6-14(21)18(22)17(16)19(25)23-8-13-12-4-2-3-5-15(12)27-11-20(13,9-23)10-24/h2-7,13,24H,8-11H2,1H3/t13-,20-/m1/s1.
What are the key properties of [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methanone has a molecular weight of 375.37 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methanone is sourced from PubChem (CID 72864656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).