[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-indazol-3-yl)methanone

C22H26N4O2 — CID 78868617

IUPAC[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
SMILESCOc1ccc(CN2CCCN(C(=O)c3n[nH]c4ccc(C)cc34)CC2)cc1
InChIInChI=1S/C22H26N4O2/c1-16-4-9-20-19(14-16)21(24-23-20)22(27)26-11-3-10-25(12-13-26)15-17-5-7-18(28-2)8-6-17/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,24)
InChIKeyVHUCCLBEKQPVSK-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.23
Rot. Bonds4

About [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-indazol-3-yl)methanone

[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-indazol-3-yl)methanone (PubChem CID 78868617) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
PubChem CID78868617
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
SMILESCOc1ccc(CN2CCCN(C(=O)c3n[nH]c4ccc(C)cc34)CC2)cc1
InChIInChI=1S/C22H26N4O2/c1-16-4-9-20-19(14-16)21(24-23-20)22(27)26-11-3-10-25(12-13-26)15-17-5-7-18(28-2)8-6-17/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,24)
InChIKeyVHUCCLBEKQPVSK-UHFFFAOYSA-N
XLogP3.23
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-indazol-3-yl)methanone with MolForge

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Related Compounds

1H-indazol-3-yl-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 30951232
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 78859011
[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 45197321
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone
CID 55902501
[4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 78864956
1H-indazol-3-yl-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 60595450
(2,5-dimethylpyrazol-3-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56816524
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 31332821
(5-methyl-1H-indazol-3-yl)-morpholin-4-ylmethanone
CID 78869833
(5-chloro-2-hydroxyphenyl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 30953364
(4-chloro-1H-pyrrol-2-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810863
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-indazol-3-yl)methanone?
The IUPAC name of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-indazol-3-yl)methanone (CID 78868617) is [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-indazol-3-yl)methanone.
What is the SMILES notation for [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-indazol-3-yl)methanone?
The canonical SMILES for [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-indazol-3-yl)methanone is COc1ccc(CN2CCCN(C(=O)c3n[nH]c4ccc(C)cc34)CC2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-indazol-3-yl)methanone?
The InChIKey is VHUCCLBEKQPVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-16-4-9-20-19(14-16)21(24-23-20)22(27)26-11-3-10-25(12-13-26)15-17-5-7-18(28-2)8-6-17/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,24).
What are the key properties of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-indazol-3-yl)methanone?
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-indazol-3-yl)methanone has a molecular weight of 378.48 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-indazol-3-yl)methanone is sourced from PubChem (CID 78868617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).