6-fluoro-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C20H18FN3O2 — CID 155033520

IUPAC6-fluoro-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1NOCc2c(-c3ccc([C@@H]4CCCN4)cc3)[nH]c3cc(F)cc1c23
InChIInChI=1S/C20H18FN3O2/c21-13-8-14-18-15(10-26-24-20(14)25)19(23-17(18)9-13)12-5-3-11(4-6-12)16-2-1-7-22-16/h3-6,8-9,16,22-23H,1-2,7,10H2,(H,24,25)/t16-/m0/s1
InChIKeyLXAXILYYPPZMLL-INIZCTEOSA-N
MW351.38 g/mol
LogP3.57
Rot. Bonds2

About 6-fluoro-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

6-fluoro-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 155033520) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 6-fluoro-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name6-fluoro-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID155033520
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name6-fluoro-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1NOCc2c(-c3ccc([C@@H]4CCCN4)cc3)[nH]c3cc(F)cc1c23
InChIInChI=1S/C20H18FN3O2/c21-13-8-14-18-15(10-26-24-20(14)25)19(23-17(18)9-13)12-5-3-11(4-6-12)16-2-1-7-22-16/h3-6,8-9,16,22-23H,1-2,7,10H2,(H,24,25)/t16-/m0/s1
InChIKeyLXAXILYYPPZMLL-INIZCTEOSA-N
XLogP3.57
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 6-fluoro-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one with MolForge

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Related Compounds

2-[4-(4-aminobutyl)phenyl]-6-fluoro-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 166880012
6-fluoro-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-fluoro-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 165025265
2-[3-fluoro-5-prop-2-enyl-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 155033514
2-[4-[(2S)-piperidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 164964042
12,12-dideuterio-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 164762281
12,12-dideuterio-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 164762296
2-[4-[(2S)-2-deuteriopyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 165082211
2-[6-[(2R)-pyrrolidin-2-yl]-3-pyridinyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[6-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 164985404
2-[3-fluoro-4-[4-(methylamino)butyl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 166879985
12,12-dideuterio-2-[4-(2-deuteriopyrrolidin-2-yl)-3-fluorophenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 165108492
6-fluoro-2-[3-fluoro-4-[(3R)-piperidin-3-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol
CID 155033796
(2R)-2-[4-(4-methylphenyl)phenyl]pyrrolidine
CID 66519668

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 6-fluoro-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 155033520) is 6-fluoro-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 6-fluoro-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 6-fluoro-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is O=C1NOCc2c(-c3ccc([C@@H]4CCCN4)cc3)[nH]c3cc(F)cc1c23.
What is the InChIKey of 6-fluoro-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is LXAXILYYPPZMLL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18FN3O2/c21-13-8-14-18-15(10-26-24-20(14)25)19(23-17(18)9-13)12-5-3-11(4-6-12)16-2-1-7-22-16/h3-6,8-9,16,22-23H,1-2,7,10H2,(H,24,25)/t16-/m0/s1.
What are the key properties of 6-fluoro-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
6-fluoro-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 351.38 g/mol, XLogP of 3.57, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 155033520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).