(2R)-2-[(7S)-11-[(1,1-dioxothian-4-yl)methoxy]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol

C18H23F3N4O4S — CID 167319542

IUPAC(2R)-2-[(7S)-11-[(1,1-dioxothian-4-yl)methoxy]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@H]1Cn2nc(OCC3CCS(=O)(=O)CC3)cc2-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C18H23F3N4O4S/c1-11-9-24-13(14-8-22-16(25(11)14)17(2,26)18(19,20)21)7-15(23-24)29-10-12-3-5-30(27,28)6-4-12/h7-8,11-12,26H,3-6,9-10H2,1-2H3/t11-,17+/m0/s1
InChIKeyABNMUDKYHGTPMC-APPDUMDISA-N
MW448.47 g/mol
LogP2.29
Rot. Bonds4

About (2R)-2-[(7S)-11-[(1,1-dioxothian-4-yl)methoxy]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol

(2R)-2-[(7S)-11-[(1,1-dioxothian-4-yl)methoxy]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 167319542) has the molecular formula C18H23F3N4O4S and a molecular weight of 448.47 g/mol. Its IUPAC name is (2R)-2-[(7S)-11-[(1,1-dioxothian-4-yl)methoxy]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-2-[(7S)-11-[(1,1-dioxothian-4-yl)methoxy]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID167319542
Molecular FormulaC18H23F3N4O4S
Molecular Weight448.47 g/mol
Exact Mass448.14
IUPAC Name(2R)-2-[(7S)-11-[(1,1-dioxothian-4-yl)methoxy]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@H]1Cn2nc(OCC3CCS(=O)(=O)CC3)cc2-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C18H23F3N4O4S/c1-11-9-24-13(14-8-22-16(25(11)14)17(2,26)18(19,20)21)7-15(23-24)29-10-12-3-5-30(27,28)6-4-12/h7-8,11-12,26H,3-6,9-10H2,1-2H3/t11-,17+/m0/s1
InChIKeyABNMUDKYHGTPMC-APPDUMDISA-N
XLogP2.29
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[(7S)-11-[(1,1-dioxothian-4-yl)methoxy]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]piperidin-1-yl]ethanone
CID 167319539
3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonitrile
CID 167497532
(2R)-2-[(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol
CID 167497418
(4-fluorophenyl)-[3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]azetidin-1-yl]methanone
CID 167319551
1-[4-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]piperidin-1-yl]ethanone
CID 167319536
(2R)-2-[(7S)-11-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol
CID 167497448
4-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-2-oxabicyclo[2.2.2]octane-1-carboxamide
CID 167497537
5-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbaldehyde;hydrochloride
CID 155173395
1,1,1,3,3,3-hexafluoro-2-[(8S)-8-methyl-10-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]propan-2-ol
CID 167319606
[1-methyl-3-(oxan-4-yl)pyrazol-5-yl]-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
CID 153311249
(4-chloro-3-cyclopropyl-1-methylpyrazol-5-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
CID 153311210
(2R)-2-[(8S)-5-(4,4-difluorocyclohexyl)-8-methyl-3,6,9,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol
CID 167319576

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(7S)-11-[(1,1-dioxothian-4-yl)methoxy]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-2-[(7S)-11-[(1,1-dioxothian-4-yl)methoxy]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol (CID 167319542) is (2R)-2-[(7S)-11-[(1,1-dioxothian-4-yl)methoxy]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-2-[(7S)-11-[(1,1-dioxothian-4-yl)methoxy]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-2-[(7S)-11-[(1,1-dioxothian-4-yl)methoxy]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol is C[C@H]1Cn2nc(OCC3CCS(=O)(=O)CC3)cc2-c2cnc([C@@](C)(O)C(F)(F)F)n21.
What is the InChIKey of (2R)-2-[(7S)-11-[(1,1-dioxothian-4-yl)methoxy]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is ABNMUDKYHGTPMC-APPDUMDISA-N. The full InChI is InChI=1S/C18H23F3N4O4S/c1-11-9-24-13(14-8-22-16(25(11)14)17(2,26)18(19,20)21)7-15(23-24)29-10-12-3-5-30(27,28)6-4-12/h7-8,11-12,26H,3-6,9-10H2,1-2H3/t11-,17+/m0/s1.
What are the key properties of (2R)-2-[(7S)-11-[(1,1-dioxothian-4-yl)methoxy]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol?
(2R)-2-[(7S)-11-[(1,1-dioxothian-4-yl)methoxy]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 448.47 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(7S)-11-[(1,1-dioxothian-4-yl)methoxy]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 167319542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).