[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone

C17H18FN3O3 — CID 167743293

IUPAC[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone
SMILESCc1cc(C(=O)N2C[C@@H]3OCCO[C@@H]3C2)nn1-c1ccccc1F
InChIInChI=1S/C17H18FN3O3/c1-11-8-13(19-21(11)14-5-3-2-4-12(14)18)17(22)20-9-15-16(10-20)24-7-6-23-15/h2-5,8,15-16H,6-7,9-10H2,1H3/t15-,16+
InChIKeyLKFUHCXDUWBNFE-IYBDPMFKSA-N
MW331.35 g/mol
LogP1.56
Rot. Bonds2

About [(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone

[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone (PubChem CID 167743293) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is [(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone
PubChem CID167743293
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone
SMILESCc1cc(C(=O)N2C[C@@H]3OCCO[C@@H]3C2)nn1-c1ccccc1F
InChIInChI=1S/C17H18FN3O3/c1-11-8-13(19-21(11)14-5-3-2-4-12(14)18)17(22)20-9-15-16(10-20)24-7-6-23-15/h2-5,8,15-16H,6-7,9-10H2,1H3/t15-,16+
InChIKeyLKFUHCXDUWBNFE-IYBDPMFKSA-N
XLogP1.56
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone?
The IUPAC name of [(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone (CID 167743293) is [(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone.
What is the SMILES notation for [(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone?
The canonical SMILES for [(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone is Cc1cc(C(=O)N2C[C@@H]3OCCO[C@@H]3C2)nn1-c1ccccc1F.
What is the InChIKey of [(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone?
The InChIKey is LKFUHCXDUWBNFE-IYBDPMFKSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-11-8-13(19-21(11)14-5-3-2-4-12(14)18)17(22)20-9-15-16(10-20)24-7-6-23-15/h2-5,8,15-16H,6-7,9-10H2,1H3/t15-,16+.
What are the key properties of [(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone?
[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone has a molecular weight of 331.35 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 167743293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).