methyl (1R,12E,23S)-3,21-dioxo-20-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylate

C25H30F3N3O5 — CID 58005160

IUPACmethyl (1R,12E,23S)-3,21-dioxo-20-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)C(C(F)(F)F)NCCCCC/C=C/c1cccc3c1CN(C3)C(=O)O2
InChIInChI=1S/C25H30F3N3O5/c1-35-23(33)20-12-18-14-31(20)22(32)21(25(26,27)28)29-11-6-4-2-3-5-8-16-9-7-10-17-13-30(15-19(16)17)24(34)36-18/h5,7-10,18,20-21,29H,2-4,6,11-15H2,1H3/b8-5+/t18-,20+,21?/m1/s1
InChIKeyPIFIJBAVIXUQIQ-TWEJQFKNSA-N
MW509.53 g/mol
LogP3.39
Rot. Bonds1

About methyl (1R,12E,23S)-3,21-dioxo-20-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylate

methyl (1R,12E,23S)-3,21-dioxo-20-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylate (PubChem CID 58005160) has the molecular formula C25H30F3N3O5 and a molecular weight of 509.53 g/mol. Its IUPAC name is methyl (1R,12E,23S)-3,21-dioxo-20-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12E,23S)-3,21-dioxo-20-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylate
PubChem CID58005160
Molecular FormulaC25H30F3N3O5
Molecular Weight509.53 g/mol
Exact Mass509.21
IUPAC Namemethyl (1R,12E,23S)-3,21-dioxo-20-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)C(C(F)(F)F)NCCCCC/C=C/c1cccc3c1CN(C3)C(=O)O2
InChIInChI=1S/C25H30F3N3O5/c1-35-23(33)20-12-18-14-31(20)22(32)21(25(26,27)28)29-11-6-4-2-3-5-8-16-9-7-10-17-13-30(15-19(16)17)24(34)36-18/h5,7-10,18,20-21,29H,2-4,6,11-15H2,1H3/b8-5+/t18-,20+,21?/m1/s1
InChIKeyPIFIJBAVIXUQIQ-TWEJQFKNSA-N
XLogP3.39
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1R,12E,23S)-3,21-dioxo-20-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,12E,23S)-3,21-dioxo-20-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylate?
The IUPAC name of methyl (1R,12E,23S)-3,21-dioxo-20-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylate (CID 58005160) is methyl (1R,12E,23S)-3,21-dioxo-20-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylate.
What is the SMILES notation for methyl (1R,12E,23S)-3,21-dioxo-20-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylate?
The canonical SMILES for methyl (1R,12E,23S)-3,21-dioxo-20-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)C(C(F)(F)F)NCCCCC/C=C/c1cccc3c1CN(C3)C(=O)O2.
What is the InChIKey of methyl (1R,12E,23S)-3,21-dioxo-20-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylate?
The InChIKey is PIFIJBAVIXUQIQ-TWEJQFKNSA-N. The full InChI is InChI=1S/C25H30F3N3O5/c1-35-23(33)20-12-18-14-31(20)22(32)21(25(26,27)28)29-11-6-4-2-3-5-8-16-9-7-10-17-13-30(15-19(16)17)24(34)36-18/h5,7-10,18,20-21,29H,2-4,6,11-15H2,1H3/b8-5+/t18-,20+,21?/m1/s1.
What are the key properties of methyl (1R,12E,23S)-3,21-dioxo-20-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylate?
methyl (1R,12E,23S)-3,21-dioxo-20-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylate has a molecular weight of 509.53 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12E,23S)-3,21-dioxo-20-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylate is sourced from PubChem (CID 58005160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).