(1R,16R,17S,18R)-13-fluoro-11-N-methyl-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaene-11,18-diamine

C23H23FN8O — CID 90066625

IUPAC(1R,16R,17S,18R)-13-fluoro-11-N-methyl-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaene-11,18-diamine
SMILESCNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1[C@@H]3C[C@@H]([C@H](N)C3)[C@H]1C2
InChIInChI=1S/C23H23FN8O/c1-9-27-7-11(8-28-9)33-23-30-21-19-18-12(14(24)6-16(26-2)20(18)29-21)5-17-13-3-10(4-15(13)25)32(17)22(19)31-23/h6-8,10,13,15,17,26H,3-5,25H2,1-2H3,(H,29,30,31)/t10-,13+,15-,17-/m1/s1
InChIKeyRVHVPUVARRKESY-BYLNDYCFSA-N
MW446.49 g/mol
LogP3.03
Rot. Bonds3

About (1R,16R,17S,18R)-13-fluoro-11-N-methyl-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaene-11,18-diamine

(1R,16R,17S,18R)-13-fluoro-11-N-methyl-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaene-11,18-diamine (PubChem CID 90066625) has the molecular formula C23H23FN8O and a molecular weight of 446.49 g/mol. Its IUPAC name is (1R,16R,17S,18R)-13-fluoro-11-N-methyl-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaene-11,18-diamine.

Molecular Properties

Compound Name(1R,16R,17S,18R)-13-fluoro-11-N-methyl-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaene-11,18-diamine
PubChem CID90066625
Molecular FormulaC23H23FN8O
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Name(1R,16R,17S,18R)-13-fluoro-11-N-methyl-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaene-11,18-diamine
SMILESCNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1[C@@H]3C[C@@H]([C@H](N)C3)[C@H]1C2
InChIInChI=1S/C23H23FN8O/c1-9-27-7-11(8-28-9)33-23-30-21-19-18-12(14(24)6-16(26-2)20(18)29-21)5-17-13-3-10(4-15(13)25)32(17)22(19)31-23/h6-8,10,13,15,17,26H,3-5,25H2,1-2H3,(H,29,30,31)/t10-,13+,15-,17-/m1/s1
InChIKeyRVHVPUVARRKESY-BYLNDYCFSA-N
XLogP3.03
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,16R,17S,18R)-13-fluoro-11-N-methyl-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaene-11,18-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,16R,17S,18R)-13-fluoro-11-N-methyl-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaene-11,18-diamine?
The IUPAC name of (1R,16R,17S,18R)-13-fluoro-11-N-methyl-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaene-11,18-diamine (CID 90066625) is (1R,16R,17S,18R)-13-fluoro-11-N-methyl-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaene-11,18-diamine.
What is the SMILES notation for (1R,16R,17S,18R)-13-fluoro-11-N-methyl-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaene-11,18-diamine?
The canonical SMILES for (1R,16R,17S,18R)-13-fluoro-11-N-methyl-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaene-11,18-diamine is CNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1[C@@H]3C[C@@H]([C@H](N)C3)[C@H]1C2.
What is the InChIKey of (1R,16R,17S,18R)-13-fluoro-11-N-methyl-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaene-11,18-diamine?
The InChIKey is RVHVPUVARRKESY-BYLNDYCFSA-N. The full InChI is InChI=1S/C23H23FN8O/c1-9-27-7-11(8-28-9)33-23-30-21-19-18-12(14(24)6-16(26-2)20(18)29-21)5-17-13-3-10(4-15(13)25)32(17)22(19)31-23/h6-8,10,13,15,17,26H,3-5,25H2,1-2H3,(H,29,30,31)/t10-,13+,15-,17-/m1/s1.
What are the key properties of (1R,16R,17S,18R)-13-fluoro-11-N-methyl-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaene-11,18-diamine?
(1R,16R,17S,18R)-13-fluoro-11-N-methyl-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaene-11,18-diamine has a molecular weight of 446.49 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16R,17S,18R)-13-fluoro-11-N-methyl-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaene-11,18-diamine is sourced from PubChem (CID 90066625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).