3-(2-fluoropropan-2-yl)-5-phenylmethoxy-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine

C23H23FN4O2 — CID 67157344

IUPAC3-(2-fluoropropan-2-yl)-5-phenylmethoxy-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine
SMILESCC(C)(F)c1cc(OCc2ccccc2)cc2nc(N)c3nc4n(c3c12)CCOC4
InChIInChI=1S/C23H23FN4O2/c1-23(2,24)16-10-15(30-12-14-6-4-3-5-7-14)11-17-19(16)21-20(22(25)26-17)27-18-13-29-9-8-28(18)21/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,25,26)
InChIKeyZLIXKOPYLUPWMF-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.48
Rot. Bonds4

About 3-(2-fluoropropan-2-yl)-5-phenylmethoxy-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine

3-(2-fluoropropan-2-yl)-5-phenylmethoxy-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine (PubChem CID 67157344) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-(2-fluoropropan-2-yl)-5-phenylmethoxy-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine.

Molecular Properties

Compound Name3-(2-fluoropropan-2-yl)-5-phenylmethoxy-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine
PubChem CID67157344
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name3-(2-fluoropropan-2-yl)-5-phenylmethoxy-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine
SMILESCC(C)(F)c1cc(OCc2ccccc2)cc2nc(N)c3nc4n(c3c12)CCOC4
InChIInChI=1S/C23H23FN4O2/c1-23(2,24)16-10-15(30-12-14-6-4-3-5-7-14)11-17-19(16)21-20(22(25)26-17)27-18-13-29-9-8-28(18)21/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,25,26)
InChIKeyZLIXKOPYLUPWMF-UHFFFAOYSA-N
XLogP4.48
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2-fluoropropan-2-yl)-5-phenylmethoxy-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoropropan-2-yl)-5-phenylmethoxy-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine?
The IUPAC name of 3-(2-fluoropropan-2-yl)-5-phenylmethoxy-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine (CID 67157344) is 3-(2-fluoropropan-2-yl)-5-phenylmethoxy-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine.
What is the SMILES notation for 3-(2-fluoropropan-2-yl)-5-phenylmethoxy-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine?
The canonical SMILES for 3-(2-fluoropropan-2-yl)-5-phenylmethoxy-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine is CC(C)(F)c1cc(OCc2ccccc2)cc2nc(N)c3nc4n(c3c12)CCOC4.
What is the InChIKey of 3-(2-fluoropropan-2-yl)-5-phenylmethoxy-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine?
The InChIKey is ZLIXKOPYLUPWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-23(2,24)16-10-15(30-12-14-6-4-3-5-7-14)11-17-19(16)21-20(22(25)26-17)27-18-13-29-9-8-28(18)21/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,25,26).
What are the key properties of 3-(2-fluoropropan-2-yl)-5-phenylmethoxy-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine?
3-(2-fluoropropan-2-yl)-5-phenylmethoxy-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine has a molecular weight of 406.46 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoropropan-2-yl)-5-phenylmethoxy-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine is sourced from PubChem (CID 67157344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).