7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinoxalin-6-ol

C19H20FN7O — CID 169299864

IUPAC7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinoxalin-6-ol
SMILESCN(c1cnc(-c2cc3nccnc3cc2O)nn1)[C@H]1CC2CCC(N2)[C@H]1F
InChIInChI=1S/C19H20FN7O/c1-27(15-6-10-2-3-12(24-10)18(15)20)17-9-23-19(26-25-17)11-7-13-14(8-16(11)28)22-5-4-21-13/h4-5,7-10,12,15,18,24,28H,2-3,6H2,1H3/t10?,12?,15-,18+/m0/s1
InChIKeyBNTGITBPAPDFNR-NFTJEFLASA-N
MW381.42 g/mol
LogP1.85
Rot. Bonds3

About 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinoxalin-6-ol

7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinoxalin-6-ol (PubChem CID 169299864) has the molecular formula C19H20FN7O and a molecular weight of 381.42 g/mol. Its IUPAC name is 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinoxalin-6-ol.

Molecular Properties

Compound Name7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinoxalin-6-ol
PubChem CID169299864
Molecular FormulaC19H20FN7O
Molecular Weight381.42 g/mol
Exact Mass381.17
IUPAC Name7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinoxalin-6-ol
SMILESCN(c1cnc(-c2cc3nccnc3cc2O)nn1)[C@H]1CC2CCC(N2)[C@H]1F
InChIInChI=1S/C19H20FN7O/c1-27(15-6-10-2-3-12(24-10)18(15)20)17-9-23-19(26-25-17)11-7-13-14(8-16(11)28)22-5-4-21-13/h4-5,7-10,12,15,18,24,28H,2-3,6H2,1H3/t10?,12?,15-,18+/m0/s1
InChIKeyBNTGITBPAPDFNR-NFTJEFLASA-N
XLogP1.85
TPSA99.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinoxalin-6-ol?
The IUPAC name of 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinoxalin-6-ol (CID 169299864) is 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinoxalin-6-ol.
What is the SMILES notation for 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinoxalin-6-ol?
The canonical SMILES for 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinoxalin-6-ol is CN(c1cnc(-c2cc3nccnc3cc2O)nn1)[C@H]1CC2CCC(N2)[C@H]1F.
What is the InChIKey of 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinoxalin-6-ol?
The InChIKey is BNTGITBPAPDFNR-NFTJEFLASA-N. The full InChI is InChI=1S/C19H20FN7O/c1-27(15-6-10-2-3-12(24-10)18(15)20)17-9-23-19(26-25-17)11-7-13-14(8-16(11)28)22-5-4-21-13/h4-5,7-10,12,15,18,24,28H,2-3,6H2,1H3/t10?,12?,15-,18+/m0/s1.
What are the key properties of 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinoxalin-6-ol?
7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinoxalin-6-ol has a molecular weight of 381.42 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinoxalin-6-ol is sourced from PubChem (CID 169299864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).