(6R,8S)-17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,8-diol

C18H21F6N5O3 — CID 163376766

IUPAC(6R,8S)-17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,8-diol
SMILESCC1(C)CCC[C@H](O)C[C@](O)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N)N1
InChIInChI=1S/C18H21F6N5O3/c1-15(2)5-3-4-8(30)7-16(31,18(22,23)24)14-29-28-13(32-14)11-10(25)6-9(17(19,20)21)12(26-11)27-15/h6,8,30-31H,3-5,7,25H2,1-2H3,(H,26,27)/t8-,16+/m0/s1
InChIKeyAEWAHZPNENNEIY-ZKANADHPSA-N
MW469.39 g/mol
LogP3.61
Rot. Bonds

About (6R,8S)-17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,8-diol

(6R,8S)-17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,8-diol (PubChem CID 163376766) has the molecular formula C18H21F6N5O3 and a molecular weight of 469.39 g/mol. Its IUPAC name is (6R,8S)-17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,8-diol.

Molecular Properties

Compound Name(6R,8S)-17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,8-diol
PubChem CID163376766
Molecular FormulaC18H21F6N5O3
Molecular Weight469.39 g/mol
Exact Mass469.15
IUPAC Name(6R,8S)-17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,8-diol
SMILESCC1(C)CCC[C@H](O)C[C@](O)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N)N1
InChIInChI=1S/C18H21F6N5O3/c1-15(2)5-3-4-8(30)7-16(31,18(22,23)24)14-29-28-13(32-14)11-10(25)6-9(17(19,20)21)12(26-11)27-15/h6,8,30-31H,3-5,7,25H2,1-2H3,(H,26,27)/t8-,16+/m0/s1
InChIKeyAEWAHZPNENNEIY-ZKANADHPSA-N
XLogP3.61
TPSA130.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (6R,8S)-17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,8S)-17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,8-diol?
The IUPAC name of (6R,8S)-17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,8-diol (CID 163376766) is (6R,8S)-17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,8-diol.
What is the SMILES notation for (6R,8S)-17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,8-diol?
The canonical SMILES for (6R,8S)-17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,8-diol is CC1(C)CCC[C@H](O)C[C@](O)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N)N1.
What is the InChIKey of (6R,8S)-17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,8-diol?
The InChIKey is AEWAHZPNENNEIY-ZKANADHPSA-N. The full InChI is InChI=1S/C18H21F6N5O3/c1-15(2)5-3-4-8(30)7-16(31,18(22,23)24)14-29-28-13(32-14)11-10(25)6-9(17(19,20)21)12(26-11)27-15/h6,8,30-31H,3-5,7,25H2,1-2H3,(H,26,27)/t8-,16+/m0/s1.
What are the key properties of (6R,8S)-17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,8-diol?
(6R,8S)-17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,8-diol has a molecular weight of 469.39 g/mol, XLogP of 3.61, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S)-17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,8-diol is sourced from PubChem (CID 163376766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).