N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indazole-3-carboxamide

C17H20N6O2 — CID 91910763

IUPACN-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indazole-3-carboxamide
SMILESCOCc1nnc2n1CCC(NC(=O)c1n[nH]c3ccccc13)CC2
InChIInChI=1S/C17H20N6O2/c1-25-10-15-21-20-14-7-6-11(8-9-23(14)15)18-17(24)16-12-4-2-3-5-13(12)19-22-16/h2-5,11H,6-10H2,1H3,(H,18,24)(H,19,22)
InChIKeyFJFCWVVPSDCVPX-UHFFFAOYSA-N
MW340.39 g/mol
LogP1.44
Rot. Bonds4

About N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indazole-3-carboxamide

N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indazole-3-carboxamide (PubChem CID 91910763) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indazole-3-carboxamide
PubChem CID91910763
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC NameN-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indazole-3-carboxamide
SMILESCOCc1nnc2n1CCC(NC(=O)c1n[nH]c3ccccc13)CC2
InChIInChI=1S/C17H20N6O2/c1-25-10-15-21-20-14-7-6-11(8-9-23(14)15)18-17(24)16-12-4-2-3-5-13(12)19-22-16/h2-5,11H,6-10H2,1H3,(H,18,24)(H,19,22)
InChIKeyFJFCWVVPSDCVPX-UHFFFAOYSA-N
XLogP1.44
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indazole-3-carboxamide?
The IUPAC name of N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indazole-3-carboxamide (CID 91910763) is N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indazole-3-carboxamide is COCc1nnc2n1CCC(NC(=O)c1n[nH]c3ccccc13)CC2.
What is the InChIKey of N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indazole-3-carboxamide?
The InChIKey is FJFCWVVPSDCVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-25-10-15-21-20-14-7-6-11(8-9-23(14)15)18-17(24)16-12-4-2-3-5-13(12)19-22-16/h2-5,11H,6-10H2,1H3,(H,18,24)(H,19,22).
What are the key properties of N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indazole-3-carboxamide?
N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indazole-3-carboxamide has a molecular weight of 340.39 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 91910763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).