(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

C22H21F4N5O3 — CID 167319551

IUPAC(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
SMILESC[C@H]1Cn2nc(OC3CN(C(=O)c4ccc(F)cc4)C3)cc2-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C22H21F4N5O3/c1-12-9-30-16(17-8-27-20(31(12)17)21(2,33)22(24,25)26)7-18(28-30)34-15-10-29(11-15)19(32)13-3-5-14(23)6-4-13/h3-8,12,15,33H,9-11H2,1-2H3/t12-,21+/m0/s1
InChIKeySLIYUZYGSIGDJI-LAJNKCICSA-N
MW479.43 g/mol
LogP3.13
Rot. Bonds4

About (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

(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 (PubChem CID 167319551) has the molecular formula C22H21F4N5O3 and a molecular weight of 479.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167319551
Molecular FormulaC22H21F4N5O3
Molecular Weight479.43 g/mol
Exact Mass479.16
IUPAC Name(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
SMILESC[C@H]1Cn2nc(OC3CN(C(=O)c4ccc(F)cc4)C3)cc2-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C22H21F4N5O3/c1-12-9-30-16(17-8-27-20(31(12)17)21(2,33)22(24,25)26)7-18(28-30)34-15-10-29(11-15)19(32)13-3-5-14(23)6-4-13/h3-8,12,15,33H,9-11H2,1-2H3/t12-,21+/m0/s1
InChIKeySLIYUZYGSIGDJI-LAJNKCICSA-N
XLogP3.13
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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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
(2R)-1,1,1-trifluoro-2-[(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]propan-2-ol
CID 167319587
1-[2-[[(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]ethyl]cyclopropane-1-carbonitrile
CID 167319523
(4-cyclopropylphenyl)-[(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 147813920
[4-(4-fluorophenyl)-2-pyridinyl]-[(5S)-5-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
CID 155196869
(2,2-difluoro-1,3-benzodioxol-5-yl)-[5-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
CID 155173370
(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
[6-(4-fluorophenyl)-2-pyridinyl]-[(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 153311255
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
[4-fluoro-3-(3-fluoro-4-pyridinyl)phenyl]-[(5S)-5-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
CID 155196838
(6-fluoro-1,3-benzoxazol-2-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 153311243
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1Cn2nc(OC3CN(C(=O)c4ccc(F)cc4)C3)cc2-c2cnc([C@@](C)(O)C(F)(F)F)n21.
What is the InChIKey of (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?
The InChIKey is SLIYUZYGSIGDJI-LAJNKCICSA-N. The full InChI is InChI=1S/C22H21F4N5O3/c1-12-9-30-16(17-8-27-20(31(12)17)21(2,33)22(24,25)26)7-18(28-30)34-15-10-29(11-15)19(32)13-3-5-14(23)6-4-13/h3-8,12,15,33H,9-11H2,1-2H3/t12-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167319551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).