5-[[6-[difluoro(2H-tetrazol-5-yl)methyl]-3-methylindazol-1-yl]methyl]isoquinoline

C20H15F2N7 — CID 118105155

IUPAC5-[[6-[difluoro(2H-tetrazol-5-yl)methyl]-3-methylindazol-1-yl]methyl]isoquinoline
SMILESCc1nn(Cc2cccc3cnccc23)c2cc(C(F)(F)c3nn[nH]n3)ccc12
InChIInChI=1S/C20H15F2N7/c1-12-16-6-5-15(20(21,22)19-24-27-28-25-19)9-18(16)29(26-12)11-14-4-2-3-13-10-23-8-7-17(13)14/h2-10H,11H2,1H3,(H,24,25,27,28)
InChIKeyOYHIXPHHEGOVGL-UHFFFAOYSA-N
MW391.39 g/mol
LogP3.59
Rot. Bonds4

About 5-[[6-[difluoro(2H-tetrazol-5-yl)methyl]-3-methylindazol-1-yl]methyl]isoquinoline

5-[[6-[difluoro(2H-tetrazol-5-yl)methyl]-3-methylindazol-1-yl]methyl]isoquinoline (PubChem CID 118105155) has the molecular formula C20H15F2N7 and a molecular weight of 391.39 g/mol. Its IUPAC name is 5-[[6-[difluoro(2H-tetrazol-5-yl)methyl]-3-methylindazol-1-yl]methyl]isoquinoline.

Molecular Properties

Compound Name5-[[6-[difluoro(2H-tetrazol-5-yl)methyl]-3-methylindazol-1-yl]methyl]isoquinoline
PubChem CID118105155
Molecular FormulaC20H15F2N7
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name5-[[6-[difluoro(2H-tetrazol-5-yl)methyl]-3-methylindazol-1-yl]methyl]isoquinoline
SMILESCc1nn(Cc2cccc3cnccc23)c2cc(C(F)(F)c3nn[nH]n3)ccc12
InChIInChI=1S/C20H15F2N7/c1-12-16-6-5-15(20(21,22)19-24-27-28-25-19)9-18(16)29(26-12)11-14-4-2-3-13-10-23-8-7-17(13)14/h2-10H,11H2,1H3,(H,24,25,27,28)
InChIKeyOYHIXPHHEGOVGL-UHFFFAOYSA-N
XLogP3.59
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[difluoro(2H-tetrazol-5-yl)methyl]-3-methylindazol-1-yl]methyl]isoquinoline?
The IUPAC name of 5-[[6-[difluoro(2H-tetrazol-5-yl)methyl]-3-methylindazol-1-yl]methyl]isoquinoline (CID 118105155) is 5-[[6-[difluoro(2H-tetrazol-5-yl)methyl]-3-methylindazol-1-yl]methyl]isoquinoline.
What is the SMILES notation for 5-[[6-[difluoro(2H-tetrazol-5-yl)methyl]-3-methylindazol-1-yl]methyl]isoquinoline?
The canonical SMILES for 5-[[6-[difluoro(2H-tetrazol-5-yl)methyl]-3-methylindazol-1-yl]methyl]isoquinoline is Cc1nn(Cc2cccc3cnccc23)c2cc(C(F)(F)c3nn[nH]n3)ccc12.
What is the InChIKey of 5-[[6-[difluoro(2H-tetrazol-5-yl)methyl]-3-methylindazol-1-yl]methyl]isoquinoline?
The InChIKey is OYHIXPHHEGOVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N7/c1-12-16-6-5-15(20(21,22)19-24-27-28-25-19)9-18(16)29(26-12)11-14-4-2-3-13-10-23-8-7-17(13)14/h2-10H,11H2,1H3,(H,24,25,27,28).
What are the key properties of 5-[[6-[difluoro(2H-tetrazol-5-yl)methyl]-3-methylindazol-1-yl]methyl]isoquinoline?
5-[[6-[difluoro(2H-tetrazol-5-yl)methyl]-3-methylindazol-1-yl]methyl]isoquinoline has a molecular weight of 391.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[difluoro(2H-tetrazol-5-yl)methyl]-3-methylindazol-1-yl]methyl]isoquinoline is sourced from PubChem (CID 118105155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).