2,2,2-trifluoro-1-[(1R,5S,13S)-9-methoxy-14-methyl-12-oxa-4,14-diazapentacyclo[11.7.0.01,5.06,11.015,20]icosa-6(11),7,9,15,17,19-hexaen-4-yl]ethanone

C21H19F3N2O3 — CID 71560006

IUPAC2,2,2-trifluoro-1-[(1R,5S,13S)-9-methoxy-14-methyl-12-oxa-4,14-diazapentacyclo[11.7.0.01,5.06,11.015,20]icosa-6(11),7,9,15,17,19-hexaen-4-yl]ethanone
SMILESCOc1ccc2c(c1)O[C@@H]1N(C)c3ccccc3[C@@]13CCN(C(=O)C(F)(F)F)[C@@H]23
InChIInChI=1S/C21H19F3N2O3/c1-25-15-6-4-3-5-14(15)20-9-10-26(18(27)21(22,23)24)17(20)13-8-7-12(28-2)11-16(13)29-19(20)25/h3-8,11,17,19H,9-10H2,1-2H3/t17-,19-,20+/m0/s1
InChIKeyMZMADCKFQWOMJW-YSIASYRMSA-N
MW404.39 g/mol
LogP3.64
Rot. Bonds1

About 2,2,2-trifluoro-1-[(1R,5S,13S)-9-methoxy-14-methyl-12-oxa-4,14-diazapentacyclo[11.7.0.01,5.06,11.015,20]icosa-6(11),7,9,15,17,19-hexaen-4-yl]ethanone

2,2,2-trifluoro-1-[(1R,5S,13S)-9-methoxy-14-methyl-12-oxa-4,14-diazapentacyclo[11.7.0.01,5.06,11.015,20]icosa-6(11),7,9,15,17,19-hexaen-4-yl]ethanone (PubChem CID 71560006) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(1R,5S,13S)-9-methoxy-14-methyl-12-oxa-4,14-diazapentacyclo[11.7.0.01,5.06,11.015,20]icosa-6(11),7,9,15,17,19-hexaen-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(1R,5S,13S)-9-methoxy-14-methyl-12-oxa-4,14-diazapentacyclo[11.7.0.01,5.06,11.015,20]icosa-6(11),7,9,15,17,19-hexaen-4-yl]ethanone
PubChem CID71560006
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name2,2,2-trifluoro-1-[(1R,5S,13S)-9-methoxy-14-methyl-12-oxa-4,14-diazapentacyclo[11.7.0.01,5.06,11.015,20]icosa-6(11),7,9,15,17,19-hexaen-4-yl]ethanone
SMILESCOc1ccc2c(c1)O[C@@H]1N(C)c3ccccc3[C@@]13CCN(C(=O)C(F)(F)F)[C@@H]23
InChIInChI=1S/C21H19F3N2O3/c1-25-15-6-4-3-5-14(15)20-9-10-26(18(27)21(22,23)24)17(20)13-8-7-12(28-2)11-16(13)29-19(20)25/h3-8,11,17,19H,9-10H2,1-2H3/t17-,19-,20+/m0/s1
InChIKeyMZMADCKFQWOMJW-YSIASYRMSA-N
XLogP3.64
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-1-[(1R,5S,13S)-9-methoxy-14-methyl-12-oxa-4,14-diazapentacyclo[11.7.0.01,5.06,11.015,20]icosa-6(11),7,9,15,17,19-hexaen-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(1R,5S,13S)-9-methoxy-14-methyl-12-oxa-4,14-diazapentacyclo[11.7.0.01,5.06,11.015,20]icosa-6(11),7,9,15,17,19-hexaen-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(1R,5S,13S)-9-methoxy-14-methyl-12-oxa-4,14-diazapentacyclo[11.7.0.01,5.06,11.015,20]icosa-6(11),7,9,15,17,19-hexaen-4-yl]ethanone (CID 71560006) is 2,2,2-trifluoro-1-[(1R,5S,13S)-9-methoxy-14-methyl-12-oxa-4,14-diazapentacyclo[11.7.0.01,5.06,11.015,20]icosa-6(11),7,9,15,17,19-hexaen-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(1R,5S,13S)-9-methoxy-14-methyl-12-oxa-4,14-diazapentacyclo[11.7.0.01,5.06,11.015,20]icosa-6(11),7,9,15,17,19-hexaen-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(1R,5S,13S)-9-methoxy-14-methyl-12-oxa-4,14-diazapentacyclo[11.7.0.01,5.06,11.015,20]icosa-6(11),7,9,15,17,19-hexaen-4-yl]ethanone is COc1ccc2c(c1)O[C@@H]1N(C)c3ccccc3[C@@]13CCN(C(=O)C(F)(F)F)[C@@H]23.
What is the InChIKey of 2,2,2-trifluoro-1-[(1R,5S,13S)-9-methoxy-14-methyl-12-oxa-4,14-diazapentacyclo[11.7.0.01,5.06,11.015,20]icosa-6(11),7,9,15,17,19-hexaen-4-yl]ethanone?
The InChIKey is MZMADCKFQWOMJW-YSIASYRMSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-25-15-6-4-3-5-14(15)20-9-10-26(18(27)21(22,23)24)17(20)13-8-7-12(28-2)11-16(13)29-19(20)25/h3-8,11,17,19H,9-10H2,1-2H3/t17-,19-,20+/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(1R,5S,13S)-9-methoxy-14-methyl-12-oxa-4,14-diazapentacyclo[11.7.0.01,5.06,11.015,20]icosa-6(11),7,9,15,17,19-hexaen-4-yl]ethanone?
2,2,2-trifluoro-1-[(1R,5S,13S)-9-methoxy-14-methyl-12-oxa-4,14-diazapentacyclo[11.7.0.01,5.06,11.015,20]icosa-6(11),7,9,15,17,19-hexaen-4-yl]ethanone has a molecular weight of 404.39 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(1R,5S,13S)-9-methoxy-14-methyl-12-oxa-4,14-diazapentacyclo[11.7.0.01,5.06,11.015,20]icosa-6(11),7,9,15,17,19-hexaen-4-yl]ethanone is sourced from PubChem (CID 71560006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).