2-[3-fluoro-4-(2-methylpyrrolidin-2-yl)phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C22H21FN2O2 — CID 165046172

IUPAC2-[3-fluoro-4-(2-methylpyrrolidin-2-yl)phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCC1(c2ccc(-c3[nH]c4cccc5c4c3COCC5=O)cc2F)CCCN1
InChIInChI=1S/C22H21FN2O2/c1-22(8-3-9-24-22)16-7-6-13(10-17(16)23)21-15-11-27-12-19(26)14-4-2-5-18(25-21)20(14)15/h2,4-7,10,24-25H,3,8-9,11-12H2,1H3
InChIKeyJAINATVRKRWIPF-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.29
Rot. Bonds2

About 2-[3-fluoro-4-(2-methylpyrrolidin-2-yl)phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

2-[3-fluoro-4-(2-methylpyrrolidin-2-yl)phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 165046172) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[3-fluoro-4-(2-methylpyrrolidin-2-yl)phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[3-fluoro-4-(2-methylpyrrolidin-2-yl)phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID165046172
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name2-[3-fluoro-4-(2-methylpyrrolidin-2-yl)phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCC1(c2ccc(-c3[nH]c4cccc5c4c3COCC5=O)cc2F)CCCN1
InChIInChI=1S/C22H21FN2O2/c1-22(8-3-9-24-22)16-7-6-13(10-17(16)23)21-15-11-27-12-19(26)14-4-2-5-18(25-21)20(14)15/h2,4-7,10,24-25H,3,8-9,11-12H2,1H3
InChIKeyJAINATVRKRWIPF-UHFFFAOYSA-N
XLogP4.29
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(2-methylpyrrolidin-2-yl)phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[3-fluoro-4-(2-methylpyrrolidin-2-yl)phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 165046172) is 2-[3-fluoro-4-(2-methylpyrrolidin-2-yl)phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[3-fluoro-4-(2-methylpyrrolidin-2-yl)phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[3-fluoro-4-(2-methylpyrrolidin-2-yl)phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is CC1(c2ccc(-c3[nH]c4cccc5c4c3COCC5=O)cc2F)CCCN1.
What is the InChIKey of 2-[3-fluoro-4-(2-methylpyrrolidin-2-yl)phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is JAINATVRKRWIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c1-22(8-3-9-24-22)16-7-6-13(10-17(16)23)21-15-11-27-12-19(26)14-4-2-5-18(25-21)20(14)15/h2,4-7,10,24-25H,3,8-9,11-12H2,1H3.
What are the key properties of 2-[3-fluoro-4-(2-methylpyrrolidin-2-yl)phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
2-[3-fluoro-4-(2-methylpyrrolidin-2-yl)phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 364.42 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(2-methylpyrrolidin-2-yl)phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 165046172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).