4-cyclobutyl-6-methyl-18-(trifluoromethyl)-8,12-dioxa-2,4,5,16,20,21-hexazatetracyclo[15.3.1.03,7.010,15]henicosa-1(20),3(7),5,17(21),18-pentaene

C19H23F3N6O2 — CID 170395353

IUPAC4-cyclobutyl-6-methyl-18-(trifluoromethyl)-8,12-dioxa-2,4,5,16,20,21-hexazatetracyclo[15.3.1.03,7.010,15]henicosa-1(20),3(7),5,17(21),18-pentaene
SMILESCc1nn(C2CCC2)c2c1OCC1COCCC1Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C19H23F3N6O2/c1-10-15-17(28(27-10)12-3-2-4-12)26-18-23-7-13(19(20,21)22)16(25-18)24-14-5-6-29-8-11(14)9-30-15/h7,11-12,14H,2-6,8-9H2,1H3,(H2,23,24,25,26)
InChIKeyFSKFCGQETFTRSA-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.68
Rot. Bonds1

About 4-cyclobutyl-6-methyl-18-(trifluoromethyl)-8,12-dioxa-2,4,5,16,20,21-hexazatetracyclo[15.3.1.03,7.010,15]henicosa-1(20),3(7),5,17(21),18-pentaene

4-cyclobutyl-6-methyl-18-(trifluoromethyl)-8,12-dioxa-2,4,5,16,20,21-hexazatetracyclo[15.3.1.03,7.010,15]henicosa-1(20),3(7),5,17(21),18-pentaene (PubChem CID 170395353) has the molecular formula C19H23F3N6O2 and a molecular weight of 424.43 g/mol. Its IUPAC name is 4-cyclobutyl-6-methyl-18-(trifluoromethyl)-8,12-dioxa-2,4,5,16,20,21-hexazatetracyclo[15.3.1.03,7.010,15]henicosa-1(20),3(7),5,17(21),18-pentaene.

Molecular Properties

Compound Name4-cyclobutyl-6-methyl-18-(trifluoromethyl)-8,12-dioxa-2,4,5,16,20,21-hexazatetracyclo[15.3.1.03,7.010,15]henicosa-1(20),3(7),5,17(21),18-pentaene
PubChem CID170395353
Molecular FormulaC19H23F3N6O2
Molecular Weight424.43 g/mol
Exact Mass424.18
IUPAC Name4-cyclobutyl-6-methyl-18-(trifluoromethyl)-8,12-dioxa-2,4,5,16,20,21-hexazatetracyclo[15.3.1.03,7.010,15]henicosa-1(20),3(7),5,17(21),18-pentaene
SMILESCc1nn(C2CCC2)c2c1OCC1COCCC1Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C19H23F3N6O2/c1-10-15-17(28(27-10)12-3-2-4-12)26-18-23-7-13(19(20,21)22)16(25-18)24-14-5-6-29-8-11(14)9-30-15/h7,11-12,14H,2-6,8-9H2,1H3,(H2,23,24,25,26)
InChIKeyFSKFCGQETFTRSA-UHFFFAOYSA-N
XLogP3.68
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-cyclobutyl-6-methyl-18-(trifluoromethyl)-8,12-dioxa-2,4,5,16,20,21-hexazatetracyclo[15.3.1.03,7.010,15]henicosa-1(20),3(7),5,17(21),18-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-6-methyl-18-(trifluoromethyl)-8,12-dioxa-2,4,5,16,20,21-hexazatetracyclo[15.3.1.03,7.010,15]henicosa-1(20),3(7),5,17(21),18-pentaene?
The IUPAC name of 4-cyclobutyl-6-methyl-18-(trifluoromethyl)-8,12-dioxa-2,4,5,16,20,21-hexazatetracyclo[15.3.1.03,7.010,15]henicosa-1(20),3(7),5,17(21),18-pentaene (CID 170395353) is 4-cyclobutyl-6-methyl-18-(trifluoromethyl)-8,12-dioxa-2,4,5,16,20,21-hexazatetracyclo[15.3.1.03,7.010,15]henicosa-1(20),3(7),5,17(21),18-pentaene.
What is the SMILES notation for 4-cyclobutyl-6-methyl-18-(trifluoromethyl)-8,12-dioxa-2,4,5,16,20,21-hexazatetracyclo[15.3.1.03,7.010,15]henicosa-1(20),3(7),5,17(21),18-pentaene?
The canonical SMILES for 4-cyclobutyl-6-methyl-18-(trifluoromethyl)-8,12-dioxa-2,4,5,16,20,21-hexazatetracyclo[15.3.1.03,7.010,15]henicosa-1(20),3(7),5,17(21),18-pentaene is Cc1nn(C2CCC2)c2c1OCC1COCCC1Nc1nc(ncc1C(F)(F)F)N2.
What is the InChIKey of 4-cyclobutyl-6-methyl-18-(trifluoromethyl)-8,12-dioxa-2,4,5,16,20,21-hexazatetracyclo[15.3.1.03,7.010,15]henicosa-1(20),3(7),5,17(21),18-pentaene?
The InChIKey is FSKFCGQETFTRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O2/c1-10-15-17(28(27-10)12-3-2-4-12)26-18-23-7-13(19(20,21)22)16(25-18)24-14-5-6-29-8-11(14)9-30-15/h7,11-12,14H,2-6,8-9H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-cyclobutyl-6-methyl-18-(trifluoromethyl)-8,12-dioxa-2,4,5,16,20,21-hexazatetracyclo[15.3.1.03,7.010,15]henicosa-1(20),3(7),5,17(21),18-pentaene?
4-cyclobutyl-6-methyl-18-(trifluoromethyl)-8,12-dioxa-2,4,5,16,20,21-hexazatetracyclo[15.3.1.03,7.010,15]henicosa-1(20),3(7),5,17(21),18-pentaene has a molecular weight of 424.43 g/mol, XLogP of 3.68, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-6-methyl-18-(trifluoromethyl)-8,12-dioxa-2,4,5,16,20,21-hexazatetracyclo[15.3.1.03,7.010,15]henicosa-1(20),3(7),5,17(21),18-pentaene is sourced from PubChem (CID 170395353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).