tert-butyl (10R,15S)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate

C26H29F3N2O4 — CID 21302662

IUPACtert-butyl (10R,15S)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N4CCO3)c(C(F)(F)F)c1
InChIInChI=1S/C26H29F3N2O4/c1-25(2,3)35-24(32)30-8-7-21-19(14-30)18-11-15(12-22-23(18)31(21)9-10-34-22)17-6-5-16(33-4)13-20(17)26(27,28)29/h5-6,11-13,19,21H,7-10,14H2,1-4H3/t19-,21-/m0/s1
InChIKeyBAIAGCKUZYTVCJ-FPOVZHCZSA-N
MW490.52 g/mol
LogP5.69
Rot. Bonds2

About tert-butyl (10R,15S)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate

tert-butyl (10R,15S)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate (PubChem CID 21302662) has the molecular formula C26H29F3N2O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is tert-butyl (10R,15S)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (10R,15S)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
PubChem CID21302662
Molecular FormulaC26H29F3N2O4
Molecular Weight490.52 g/mol
Exact Mass490.21
IUPAC Nametert-butyl (10R,15S)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N4CCO3)c(C(F)(F)F)c1
InChIInChI=1S/C26H29F3N2O4/c1-25(2,3)35-24(32)30-8-7-21-19(14-30)18-11-15(12-22-23(18)31(21)9-10-34-22)17-6-5-16(33-4)13-20(17)26(27,28)29/h5-6,11-13,19,21H,7-10,14H2,1-4H3/t19-,21-/m0/s1
InChIKeyBAIAGCKUZYTVCJ-FPOVZHCZSA-N
XLogP5.69
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (10R,15S)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (10R,15S)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
The IUPAC name of tert-butyl (10R,15S)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate (CID 21302662) is tert-butyl (10R,15S)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate.
What is the SMILES notation for tert-butyl (10R,15S)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
The canonical SMILES for tert-butyl (10R,15S)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate is COc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N4CCO3)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (10R,15S)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
The InChIKey is BAIAGCKUZYTVCJ-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H29F3N2O4/c1-25(2,3)35-24(32)30-8-7-21-19(14-30)18-11-15(12-22-23(18)31(21)9-10-34-22)17-6-5-16(33-4)13-20(17)26(27,28)29/h5-6,11-13,19,21H,7-10,14H2,1-4H3/t19-,21-/m0/s1.
What are the key properties of tert-butyl (10R,15S)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
tert-butyl (10R,15S)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate has a molecular weight of 490.52 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (10R,15S)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate is sourced from PubChem (CID 21302662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).