(16R)-9-amino-16-(2-fluoropropan-2-yl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-ol

C16H17FN4O2 — CID 135475882

IUPAC(16R)-9-amino-16-(2-fluoropropan-2-yl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-ol
SMILESCC(C)(F)C1COCc2nc3c(N)nc4cc(O)ccc4c3n21
InChIInChI=1S/C16H17FN4O2/c1-16(2,17)11-6-23-7-12-20-13-14(21(11)12)9-4-3-8(22)5-10(9)19-15(13)18/h3-5,11,22H,6-7H2,1-2H3,(H2,18,19)
InChIKeyYWEZNNPKKZXUKE-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.69
Rot. Bonds1

About (16R)-9-amino-16-(2-fluoropropan-2-yl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-ol

(16R)-9-amino-16-(2-fluoropropan-2-yl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-ol (PubChem CID 135475882) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is (16R)-9-amino-16-(2-fluoropropan-2-yl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-ol.

Molecular Properties

Compound Name(16R)-9-amino-16-(2-fluoropropan-2-yl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-ol
PubChem CID135475882
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name(16R)-9-amino-16-(2-fluoropropan-2-yl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-ol
SMILESCC(C)(F)C1COCc2nc3c(N)nc4cc(O)ccc4c3n21
InChIInChI=1S/C16H17FN4O2/c1-16(2,17)11-6-23-7-12-20-13-14(21(11)12)9-4-3-8(22)5-10(9)19-15(13)18/h3-5,11,22H,6-7H2,1-2H3,(H2,18,19)
InChIKeyYWEZNNPKKZXUKE-UHFFFAOYSA-N
XLogP2.69
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (16R)-9-amino-16-(2-fluoropropan-2-yl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R)-9-amino-16-(2-fluoropropan-2-yl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-ol?
The IUPAC name of (16R)-9-amino-16-(2-fluoropropan-2-yl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-ol (CID 135475882) is (16R)-9-amino-16-(2-fluoropropan-2-yl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-ol.
What is the SMILES notation for (16R)-9-amino-16-(2-fluoropropan-2-yl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-ol?
The canonical SMILES for (16R)-9-amino-16-(2-fluoropropan-2-yl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-ol is CC(C)(F)C1COCc2nc3c(N)nc4cc(O)ccc4c3n21.
What is the InChIKey of (16R)-9-amino-16-(2-fluoropropan-2-yl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-ol?
The InChIKey is YWEZNNPKKZXUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2/c1-16(2,17)11-6-23-7-12-20-13-14(21(11)12)9-4-3-8(22)5-10(9)19-15(13)18/h3-5,11,22H,6-7H2,1-2H3,(H2,18,19).
What are the key properties of (16R)-9-amino-16-(2-fluoropropan-2-yl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-ol?
(16R)-9-amino-16-(2-fluoropropan-2-yl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-ol has a molecular weight of 316.34 g/mol, XLogP of 2.69, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-9-amino-16-(2-fluoropropan-2-yl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-ol is sourced from PubChem (CID 135475882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).