(3R,6R)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9,12,15,17-pentaene

C16H19F3N6O — CID 170394885

IUPAC(3R,6R)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9,12,15,17-pentaene
SMILESCC(C)c1[nH]nc2c1Nc1ncc(C(F)(F)F)c(n1)N[C@@H]1CC[C@H]1CO2
InChIInChI=1S/C16H19F3N6O/c1-7(2)11-12-14(25-24-11)26-6-8-3-4-10(8)21-13-9(16(17,18)19)5-20-15(22-12)23-13/h5,7-8,10H,3-4,6H2,1-2H3,(H,24,25)(H2,20,21,22,23)/t8-,10+/m0/s1
InChIKeyNGIHDAKWISXBOT-WCBMZHEXSA-N
MW368.36 g/mol
LogP3.67
Rot. Bonds1

About (3R,6R)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9,12,15,17-pentaene

(3R,6R)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9,12,15,17-pentaene (PubChem CID 170394885) has the molecular formula C16H19F3N6O and a molecular weight of 368.36 g/mol. Its IUPAC name is (3R,6R)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9,12,15,17-pentaene.

Molecular Properties

Compound Name(3R,6R)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9,12,15,17-pentaene
PubChem CID170394885
Molecular FormulaC16H19F3N6O
Molecular Weight368.36 g/mol
Exact Mass368.16
IUPAC Name(3R,6R)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9,12,15,17-pentaene
SMILESCC(C)c1[nH]nc2c1Nc1ncc(C(F)(F)F)c(n1)N[C@@H]1CC[C@H]1CO2
InChIInChI=1S/C16H19F3N6O/c1-7(2)11-12-14(25-24-11)26-6-8-3-4-10(8)21-13-9(16(17,18)19)5-20-15(22-12)23-13/h5,7-8,10H,3-4,6H2,1-2H3,(H,24,25)(H2,20,21,22,23)/t8-,10+/m0/s1
InChIKeyNGIHDAKWISXBOT-WCBMZHEXSA-N
XLogP3.67
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,6R)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9,12,15,17-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9,12,15,17-pentaene?
The IUPAC name of (3R,6R)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9,12,15,17-pentaene (CID 170394885) is (3R,6R)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9,12,15,17-pentaene.
What is the SMILES notation for (3R,6R)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9,12,15,17-pentaene?
The canonical SMILES for (3R,6R)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9,12,15,17-pentaene is CC(C)c1[nH]nc2c1Nc1ncc(C(F)(F)F)c(n1)N[C@@H]1CC[C@H]1CO2.
What is the InChIKey of (3R,6R)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9,12,15,17-pentaene?
The InChIKey is NGIHDAKWISXBOT-WCBMZHEXSA-N. The full InChI is InChI=1S/C16H19F3N6O/c1-7(2)11-12-14(25-24-11)26-6-8-3-4-10(8)21-13-9(16(17,18)19)5-20-15(22-12)23-13/h5,7-8,10H,3-4,6H2,1-2H3,(H,24,25)(H2,20,21,22,23)/t8-,10+/m0/s1.
What are the key properties of (3R,6R)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9,12,15,17-pentaene?
(3R,6R)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9,12,15,17-pentaene has a molecular weight of 368.36 g/mol, XLogP of 3.67, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9,12,15,17-pentaene is sourced from PubChem (CID 170394885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).