(9S)-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C23H20FN5O3 — CID 118124569

IUPAC(9S)-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC1(F)Oc2ccc(-c3ccc4c(n3)N(C(=O)Nc3ccccn3)[C@H]3CCN4C3)cc2O1
InChIInChI=1S/C23H20FN5O3/c1-23(24)31-18-8-5-14(12-19(18)32-23)16-6-7-17-21(26-16)29(15-9-11-28(17)13-15)22(30)27-20-4-2-3-10-25-20/h2-8,10,12,15H,9,11,13H2,1H3,(H,25,27,30)/t15-,23?/m0/s1
InChIKeyFZSUTXVFDDGEBX-NGMICRHFSA-N
MW433.44 g/mol
LogP4.19
Rot. Bonds2

About (9S)-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118124569) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is (9S)-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118124569
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Name(9S)-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC1(F)Oc2ccc(-c3ccc4c(n3)N(C(=O)Nc3ccccn3)[C@H]3CCN4C3)cc2O1
InChIInChI=1S/C23H20FN5O3/c1-23(24)31-18-8-5-14(12-19(18)32-23)16-6-7-17-21(26-16)29(15-9-11-28(17)13-15)22(30)27-20-4-2-3-10-25-20/h2-8,10,12,15H,9,11,13H2,1H3,(H,25,27,30)/t15-,23?/m0/s1
InChIKeyFZSUTXVFDDGEBX-NGMICRHFSA-N
XLogP4.19
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S)-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118124569) is (9S)-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CC1(F)Oc2ccc(-c3ccc4c(n3)N(C(=O)Nc3ccccn3)[C@H]3CCN4C3)cc2O1.
What is the InChIKey of (9S)-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is FZSUTXVFDDGEBX-NGMICRHFSA-N. The full InChI is InChI=1S/C23H20FN5O3/c1-23(24)31-18-8-5-14(12-19(18)32-23)16-6-7-17-21(26-16)29(15-9-11-28(17)13-15)22(30)27-20-4-2-3-10-25-20/h2-8,10,12,15H,9,11,13H2,1H3,(H,25,27,30)/t15-,23?/m0/s1.
What are the key properties of (9S)-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 433.44 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118124569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).