(9S)-5-(3-chlorophenyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C20H17ClN6O — CID 118969040

IUPAC(9S)-5-(3-chlorophenyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cnccn1)N1c2nc(-c3cccc(Cl)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C20H17ClN6O/c21-14-3-1-2-13(10-14)16-4-5-17-19(24-16)27(15-6-9-26(17)12-15)20(28)25-18-11-22-7-8-23-18/h1-5,7-8,10-11,15H,6,9,12H2,(H,23,25,28)/t15-/m0/s1
InChIKeyTURZSIILZRDZJT-HNNXBMFYSA-N
MW392.85 g/mol
LogP3.82
Rot. Bonds2

About (9S)-5-(3-chlorophenyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-(3-chlorophenyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969040) has the molecular formula C20H17ClN6O and a molecular weight of 392.85 g/mol. Its IUPAC name is (9S)-5-(3-chlorophenyl)-N-pyrazin-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-(3-chlorophenyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969040
Molecular FormulaC20H17ClN6O
Molecular Weight392.85 g/mol
Exact Mass392.12
IUPAC Name(9S)-5-(3-chlorophenyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cnccn1)N1c2nc(-c3cccc(Cl)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C20H17ClN6O/c21-14-3-1-2-13(10-14)16-4-5-17-19(24-16)27(15-6-9-26(17)12-15)20(28)25-18-11-22-7-8-23-18/h1-5,7-8,10-11,15H,6,9,12H2,(H,23,25,28)/t15-/m0/s1
InChIKeyTURZSIILZRDZJT-HNNXBMFYSA-N
XLogP3.82
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-5-(3-chlorophenyl)-N-pyrazin-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-(3-chlorophenyl)-N-pyrazin-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-(3-chlorophenyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969040) is (9S)-5-(3-chlorophenyl)-N-pyrazin-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-(3-chlorophenyl)-N-pyrazin-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-(3-chlorophenyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cnccn1)N1c2nc(-c3cccc(Cl)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-5-(3-chlorophenyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is TURZSIILZRDZJT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H17ClN6O/c21-14-3-1-2-13(10-14)16-4-5-17-19(24-16)27(15-6-9-26(17)12-15)20(28)25-18-11-22-7-8-23-18/h1-5,7-8,10-11,15H,6,9,12H2,(H,23,25,28)/t15-/m0/s1.
What are the key properties of (9S)-5-(3-chlorophenyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-(3-chlorophenyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 392.85 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-(3-chlorophenyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).