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

C23H23FN2O3 — CID 165047132

IUPAC2-[3-fluoro-4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1COCc2c(-c3ccc([C@@H]4CCCN4CCO)c(F)c3)[nH]c3cccc1c23
InChIInChI=1S/C23H23FN2O3/c24-18-11-14(6-7-15(18)20-5-2-8-26(20)9-10-27)23-17-12-29-13-21(28)16-3-1-4-19(25-23)22(16)17/h1,3-4,6-7,11,20,25,27H,2,5,8-10,12-13H2/t20-/m0/s1
InChIKeyZENJOMBWOPIHBU-FQEVSTJZSA-N
MW394.45 g/mol
LogP3.82
Rot. Bonds4

About 2-[3-fluoro-4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-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-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 165047132) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[3-fluoro-4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-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-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID165047132
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name2-[3-fluoro-4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1COCc2c(-c3ccc([C@@H]4CCCN4CCO)c(F)c3)[nH]c3cccc1c23
InChIInChI=1S/C23H23FN2O3/c24-18-11-14(6-7-15(18)20-5-2-8-26(20)9-10-27)23-17-12-29-13-21(28)16-3-1-4-19(25-23)22(16)17/h1,3-4,6-7,11,20,25,27H,2,5,8-10,12-13H2/t20-/m0/s1
InChIKeyZENJOMBWOPIHBU-FQEVSTJZSA-N
XLogP3.82
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-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-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 165047132) is 2-[3-fluoro-4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-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-[(2S)-1-(2-hydroxyethyl)pyrrolidin-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-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is O=C1COCc2c(-c3ccc([C@@H]4CCCN4CCO)c(F)c3)[nH]c3cccc1c23.
What is the InChIKey of 2-[3-fluoro-4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is ZENJOMBWOPIHBU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23FN2O3/c24-18-11-14(6-7-15(18)20-5-2-8-26(20)9-10-27)23-17-12-29-13-21(28)16-3-1-4-19(25-23)22(16)17/h1,3-4,6-7,11,20,25,27H,2,5,8-10,12-13H2/t20-/m0/s1.
What are the key properties of 2-[3-fluoro-4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-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-[(2S)-1-(2-hydroxyethyl)pyrrolidin-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 394.45 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-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 165047132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).