isoquinolin-3-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone

C19H22N6O — CID 138384006

IUPACisoquinolin-3-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1nc(CN2CCCN(C(=O)c3cc4ccccc4cn3)CC2)n[nH]1
InChIInChI=1S/C19H22N6O/c1-14-21-18(23-22-14)13-24-7-4-8-25(10-9-24)19(26)17-11-15-5-2-3-6-16(15)12-20-17/h2-3,5-6,11-12H,4,7-10,13H2,1H3,(H,21,22,23)
InChIKeyXYHXBGMGQGKZAX-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.01
Rot. Bonds3

About isoquinolin-3-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone

isoquinolin-3-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 138384006) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is isoquinolin-3-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-3-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID138384006
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Nameisoquinolin-3-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1nc(CN2CCCN(C(=O)c3cc4ccccc4cn3)CC2)n[nH]1
InChIInChI=1S/C19H22N6O/c1-14-21-18(23-22-14)13-24-7-4-8-25(10-9-24)19(26)17-11-15-5-2-3-6-16(15)12-20-17/h2-3,5-6,11-12H,4,7-10,13H2,1H3,(H,21,22,23)
InChIKeyXYHXBGMGQGKZAX-UHFFFAOYSA-N
XLogP2.01
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze isoquinolin-3-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 137344025
(7-fluoroisoquinolin-3-yl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 167888543
[2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133452313
[2-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxyphenyl]-piperidin-1-ylmethanone
CID 72929961
[4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 75447622
4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide
CID 154837217
[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone
CID 86973942
isoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone
CID 90380558
(4-methoxy-2-pyridinyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 75371941
(4-methylpiperidin-1-yl)-[6-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]methanone
CID 133452317
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone
CID 86973949
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone
CID 30953204

Frequently Asked Questions

What is the IUPAC name of isoquinolin-3-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of isoquinolin-3-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 138384006) is isoquinolin-3-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for isoquinolin-3-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for isoquinolin-3-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1nc(CN2CCCN(C(=O)c3cc4ccccc4cn3)CC2)n[nH]1.
What is the InChIKey of isoquinolin-3-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is XYHXBGMGQGKZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-14-21-18(23-22-14)13-24-7-4-8-25(10-9-24)19(26)17-11-15-5-2-3-6-16(15)12-20-17/h2-3,5-6,11-12H,4,7-10,13H2,1H3,(H,21,22,23).
What are the key properties of isoquinolin-3-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
isoquinolin-3-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 350.43 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-3-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138384006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).