6-[2-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane

C24H26FN5OS — CID 177266474

IUPAC6-[2-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane
SMILESCc1sc2c(c1C)C(c1ccc(N3CCC4(CC3)CO4)c(F)c1)=N[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C24H26FN5OS/c1-13-15(3)32-23-20(13)21(26-14(2)22-28-27-16(4)30(22)23)17-5-6-19(18(25)11-17)29-9-7-24(8-10-29)12-31-24/h5-6,11,14H,7-10,12H2,1-4H3/t14-/m0/s1
InChIKeyCADQUWCFFNWPES-AWEZNQCLSA-N
MW451.57 g/mol
LogP4.67
Rot. Bonds2

About 6-[2-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane

6-[2-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane (PubChem CID 177266474) has the molecular formula C24H26FN5OS and a molecular weight of 451.57 g/mol. Its IUPAC name is 6-[2-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane.

Molecular Properties

Compound Name6-[2-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane
PubChem CID177266474
Molecular FormulaC24H26FN5OS
Molecular Weight451.57 g/mol
Exact Mass451.18
IUPAC Name6-[2-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane
SMILESCc1sc2c(c1C)C(c1ccc(N3CCC4(CC3)CO4)c(F)c1)=N[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C24H26FN5OS/c1-13-15(3)32-23-20(13)21(26-14(2)22-28-27-16(4)30(22)23)17-5-6-19(18(25)11-17)29-9-7-24(8-10-29)12-31-24/h5-6,11,14H,7-10,12H2,1-4H3/t14-/m0/s1
InChIKeyCADQUWCFFNWPES-AWEZNQCLSA-N
XLogP4.67
TPSA58.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-[2-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane
CID 177266703
ethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 171070844
4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol
CID 177319186
2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethanol
CID 171071583
1-phenyl-4-[[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-1-yl]methyl]piperidin-4-ol
CID 177319258
benzene;4-[[4-(5-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol;5,6,7,8-tetrahydronaphthalen-2-ol
CID 177319382
tert-butyl 2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 177319635
7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-amine
CID 19696132
2-phenoxy-1-[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 177319083
4-[[4-[4-[(1S,2S)-2-(2,3-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-fluorophenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol
CID 177266632
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 171637361
(2R)-4-methyl-2-[4-[4-[[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol
CID 177266082

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane?
The IUPAC name of 6-[2-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane (CID 177266474) is 6-[2-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane.
What is the SMILES notation for 6-[2-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane?
The canonical SMILES for 6-[2-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane is Cc1sc2c(c1C)C(c1ccc(N3CCC4(CC3)CO4)c(F)c1)=N[C@@H](C)c1nnc(C)n1-2.
What is the InChIKey of 6-[2-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane?
The InChIKey is CADQUWCFFNWPES-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H26FN5OS/c1-13-15(3)32-23-20(13)21(26-14(2)22-28-27-16(4)30(22)23)17-5-6-19(18(25)11-17)29-9-7-24(8-10-29)12-31-24/h5-6,11,14H,7-10,12H2,1-4H3/t14-/m0/s1.
What are the key properties of 6-[2-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane?
6-[2-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane has a molecular weight of 451.57 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane is sourced from PubChem (CID 177266474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).