17-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C22H18F3NO3 — CID 102010035

IUPAC17-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCO[C@@H](C(F)(F)F)C12c3ccccc3C(c3ccccc31)C1C(=O)N(C)C(=O)C12
InChIInChI=1S/C22H18F3NO3/c1-26-18(27)16-15-11-7-3-5-9-13(11)21(17(16)19(26)28,20(29-2)22(23,24)25)14-10-6-4-8-12(14)15/h3-10,15-17,20H,1-2H3/t15?,16?,17?,20-,21?/m1/s1
InChIKeyHSHSNWYFXQHFHO-LTUUKXNJSA-N
MW401.38 g/mol
LogP3.24
Rot. Bonds2

About 17-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 102010035) has the molecular formula C22H18F3NO3 and a molecular weight of 401.38 g/mol. Its IUPAC name is 17-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name17-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID102010035
Molecular FormulaC22H18F3NO3
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name17-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCO[C@@H](C(F)(F)F)C12c3ccccc3C(c3ccccc31)C1C(=O)N(C)C(=O)C12
InChIInChI=1S/C22H18F3NO3/c1-26-18(27)16-15-11-7-3-5-9-13(11)21(17(16)19(26)28,20(29-2)22(23,24)25)14-10-6-4-8-12(14)15/h3-10,15-17,20H,1-2H3/t15?,16?,17?,20-,21?/m1/s1
InChIKeyHSHSNWYFXQHFHO-LTUUKXNJSA-N
XLogP3.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 17-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

1-(Heptoxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 155551511
1-(Dimethoxymethyl)-17-(4-fluorobenzyl)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3104998
1-(Heptoxymethyl)-17-heptyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 155560208
methyl 2,4-dimethyl-1,3-dioxo-7-(trifluoromethyl)-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylate
CID 25227658
9-(Dimethoxymethyl)-13-(2-phenylethyl)-9,10-dihydro-12,14-dioxo-9,10-[3,4]pyrrolidinoanthracene
CID 2857263
17-Ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (non-preferred name)
CID 2873095
17-Benzyl-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (non-preferred name)
CID 3867198
1-(Dimethoxymethyl)-17-(2-hydroxyethyl)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (non-preferred name)
CID 5011732
2,2-Difluoropropyl 16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 167688526
(3AS,9AS)-2-Pentyl-4-hydroxymethyl-3A,4,9,9A-tetrahydro-4,9[1',2']-benzeno-1H-benz[F]isoindole-1,3(2H)-dione
CID 656983
17-Benzyl-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2858112
(3aSR,9aSR)-3a,4,9,9a-Tetrahydro-4-[(1SR)-1-methoxyethyl]-2-methyl-4,9-[1',2-]benzeno-1H-benzo[f]isoindole-1,3-(2H)-dione
CID 12022419

Frequently Asked Questions

What is the IUPAC name of 17-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 17-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 102010035) is 17-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 17-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 17-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CO[C@@H](C(F)(F)F)C12c3ccccc3C(c3ccccc31)C1C(=O)N(C)C(=O)C12.
What is the InChIKey of 17-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is HSHSNWYFXQHFHO-LTUUKXNJSA-N. The full InChI is InChI=1S/C22H18F3NO3/c1-26-18(27)16-15-11-7-3-5-9-13(11)21(17(16)19(26)28,20(29-2)22(23,24)25)14-10-6-4-8-12(14)15/h3-10,15-17,20H,1-2H3/t15?,16?,17?,20-,21?/m1/s1.
What are the key properties of 17-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 401.38 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 102010035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).