(7R,8S,11S,12S)-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine

C23H23FN8O — CID 90066358

IUPAC(7R,8S,11S,12S)-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine
SMILESCNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1[C@@H]3[C@@H](CC[C@@H]3N)[C@@H]1C2
InChIInChI=1S/C23H23FN8O/c1-9-27-7-10(8-28-9)33-23-30-21-18-17-12(13(24)6-15(26-2)19(17)29-21)5-16-11-3-4-14(25)20(11)32(16)22(18)31-23/h6-8,11,14,16,20,26H,3-5,25H2,1-2H3,(H,29,30,31)/t11-,14-,16-,20+/m0/s1
InChIKeyYBWUMJPTVVRQCR-QFJVWABPSA-N
MW446.49 g/mol
LogP3.03
Rot. Bonds3

About (7R,8S,11S,12S)-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine

(7R,8S,11S,12S)-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine (PubChem CID 90066358) has the molecular formula C23H23FN8O and a molecular weight of 446.49 g/mol. Its IUPAC name is (7R,8S,11S,12S)-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine.

Molecular Properties

Compound Name(7R,8S,11S,12S)-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine
PubChem CID90066358
Molecular FormulaC23H23FN8O
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Name(7R,8S,11S,12S)-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine
SMILESCNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1[C@@H]3[C@@H](CC[C@@H]3N)[C@@H]1C2
InChIInChI=1S/C23H23FN8O/c1-9-27-7-10(8-28-9)33-23-30-21-18-17-12(13(24)6-15(26-2)19(17)29-21)5-16-11-3-4-14(25)20(11)32(16)22(18)31-23/h6-8,11,14,16,20,26H,3-5,25H2,1-2H3,(H,29,30,31)/t11-,14-,16-,20+/m0/s1
InChIKeyYBWUMJPTVVRQCR-QFJVWABPSA-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 (7R,8S,11S,12S)-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8S,11S,12S)-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine?
The IUPAC name of (7R,8S,11S,12S)-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine (CID 90066358) is (7R,8S,11S,12S)-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine.
What is the SMILES notation for (7R,8S,11S,12S)-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine?
The canonical SMILES for (7R,8S,11S,12S)-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine is CNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1[C@@H]3[C@@H](CC[C@@H]3N)[C@@H]1C2.
What is the InChIKey of (7R,8S,11S,12S)-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine?
The InChIKey is YBWUMJPTVVRQCR-QFJVWABPSA-N. The full InChI is InChI=1S/C23H23FN8O/c1-9-27-7-10(8-28-9)33-23-30-21-18-17-12(13(24)6-15(26-2)19(17)29-21)5-16-11-3-4-14(25)20(11)32(16)22(18)31-23/h6-8,11,14,16,20,26H,3-5,25H2,1-2H3,(H,29,30,31)/t11-,14-,16-,20+/m0/s1.
What are the key properties of (7R,8S,11S,12S)-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine?
(7R,8S,11S,12S)-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-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 (7R,8S,11S,12S)-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine is sourced from PubChem (CID 90066358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).