17-amino-13-(2-hydroxyethyl)-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol

C18H21F6N5O3 — CID 163376794

IUPAC17-amino-13-(2-hydroxyethyl)-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCCCCN2CCO
InChIInChI=1S/C18H21F6N5O3/c19-17(20,21)10-9-11(25)12-14-27-28-15(32-14)16(31,18(22,23)24)5-3-1-2-4-6-29(7-8-30)13(10)26-12/h9,30-31H,1-8,25H2
InChIKeyCEYLFOJYULWNRV-UHFFFAOYSA-N
MW469.39 g/mol
LogP3.25
Rot. Bonds2

About 17-amino-13-(2-hydroxyethyl)-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol

17-amino-13-(2-hydroxyethyl)-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol (PubChem CID 163376794) has the molecular formula C18H21F6N5O3 and a molecular weight of 469.39 g/mol. Its IUPAC name is 17-amino-13-(2-hydroxyethyl)-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol.

Molecular Properties

Compound Name17-amino-13-(2-hydroxyethyl)-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
PubChem CID163376794
Molecular FormulaC18H21F6N5O3
Molecular Weight469.39 g/mol
Exact Mass469.15
IUPAC Name17-amino-13-(2-hydroxyethyl)-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCCCCN2CCO
InChIInChI=1S/C18H21F6N5O3/c19-17(20,21)10-9-11(25)12-14-27-28-15(32-14)16(31,18(22,23)24)5-3-1-2-4-6-29(7-8-30)13(10)26-12/h9,30-31H,1-8,25H2
InChIKeyCEYLFOJYULWNRV-UHFFFAOYSA-N
XLogP3.25
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 17-amino-13-(2-hydroxyethyl)-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-amino-13-(2-hydroxyethyl)-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol?
The IUPAC name of 17-amino-13-(2-hydroxyethyl)-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol (CID 163376794) is 17-amino-13-(2-hydroxyethyl)-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol.
What is the SMILES notation for 17-amino-13-(2-hydroxyethyl)-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol?
The canonical SMILES for 17-amino-13-(2-hydroxyethyl)-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol is Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCCCCN2CCO.
What is the InChIKey of 17-amino-13-(2-hydroxyethyl)-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol?
The InChIKey is CEYLFOJYULWNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F6N5O3/c19-17(20,21)10-9-11(25)12-14-27-28-15(32-14)16(31,18(22,23)24)5-3-1-2-4-6-29(7-8-30)13(10)26-12/h9,30-31H,1-8,25H2.
What are the key properties of 17-amino-13-(2-hydroxyethyl)-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol?
17-amino-13-(2-hydroxyethyl)-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol has a molecular weight of 469.39 g/mol, XLogP of 3.25, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-amino-13-(2-hydroxyethyl)-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol is sourced from PubChem (CID 163376794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).