(2R)-2-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]propanenitrile

C21H19FN8 — CID 175848811

IUPAC(2R)-2-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]propanenitrile
SMILESC[C@@H](C#N)c1cc2cc(Nc3cc4n(n3)Cc3nccn3CC4)ncc2c(N)c1F
InChIInChI=1S/C21H19FN8/c1-12(9-23)15-6-13-7-17(26-10-16(13)21(24)20(15)22)27-18-8-14-2-4-29-5-3-25-19(29)11-30(14)28-18/h3,5-8,10,12H,2,4,11,24H2,1H3,(H,26,27,28)/t12-/m0/s1
InChIKeyLEVBKBMADFUFDA-LBPRGKRZSA-N
MW402.44 g/mol
LogP3.32
Rot. Bonds3

About (2R)-2-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]propanenitrile

(2R)-2-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]propanenitrile (PubChem CID 175848811) has the molecular formula C21H19FN8 and a molecular weight of 402.44 g/mol. Its IUPAC name is (2R)-2-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]propanenitrile
PubChem CID175848811
Molecular FormulaC21H19FN8
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name(2R)-2-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]propanenitrile
SMILESC[C@@H](C#N)c1cc2cc(Nc3cc4n(n3)Cc3nccn3CC4)ncc2c(N)c1F
InChIInChI=1S/C21H19FN8/c1-12(9-23)15-6-13-7-17(26-10-16(13)21(24)20(15)22)27-18-8-14-2-4-29-5-3-25-19(29)11-30(14)28-18/h3,5-8,10,12H,2,4,11,24H2,1H3,(H,26,27,28)/t12-/m0/s1
InChIKeyLEVBKBMADFUFDA-LBPRGKRZSA-N
XLogP3.32
TPSA110.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2R)-2-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]propanenitrile?
The IUPAC name of (2R)-2-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]propanenitrile (CID 175848811) is (2R)-2-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]propanenitrile.
What is the SMILES notation for (2R)-2-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]propanenitrile?
The canonical SMILES for (2R)-2-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]propanenitrile is C[C@@H](C#N)c1cc2cc(Nc3cc4n(n3)Cc3nccn3CC4)ncc2c(N)c1F.
What is the InChIKey of (2R)-2-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]propanenitrile?
The InChIKey is LEVBKBMADFUFDA-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19FN8/c1-12(9-23)15-6-13-7-17(26-10-16(13)21(24)20(15)22)27-18-8-14-2-4-29-5-3-25-19(29)11-30(14)28-18/h3,5-8,10,12H,2,4,11,24H2,1H3,(H,26,27,28)/t12-/m0/s1.
What are the key properties of (2R)-2-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]propanenitrile?
(2R)-2-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]propanenitrile has a molecular weight of 402.44 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]propanenitrile is sourced from PubChem (CID 175848811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).