(4-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone

C20H23N5O2 — CID 53203471

IUPAC(4-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(c3nnc4cccc(C)n34)CC2)cc1
InChIInChI=1S/C20H23N5O2/c1-15-5-3-6-18-21-22-20(25(15)18)24-12-4-11-23(13-14-24)19(26)16-7-9-17(27-2)10-8-16/h3,5-10H,4,11-14H2,1-2H3
InChIKeyDXFWYGMPZUYVTG-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.40
Rot. Bonds3

About (4-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone

(4-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 53203471) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is (4-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
PubChem CID53203471
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name(4-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(c3nnc4cccc(C)n34)CC2)cc1
InChIInChI=1S/C20H23N5O2/c1-15-5-3-6-18-21-22-20(25(15)18)24-12-4-11-23(13-14-24)19(26)16-7-9-17(27-2)10-8-16/h3,5-10H,4,11-14H2,1-2H3
InChIKeyDXFWYGMPZUYVTG-UHFFFAOYSA-N
XLogP2.40
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone
CID 53203627
(3-methoxy-4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone
CID 53203626
(4-methoxyphenyl)-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292395
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
(4-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46064373
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 71989309
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 42864773
[4-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 53203694

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone (CID 53203471) is (4-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone is COc1ccc(C(=O)N2CCCN(c3nnc4cccc(C)n34)CC2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is DXFWYGMPZUYVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-15-5-3-6-18-21-22-20(25(15)18)24-12-4-11-23(13-14-24)19(26)16-7-9-17(27-2)10-8-16/h3,5-10H,4,11-14H2,1-2H3.
What are the key properties of (4-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
(4-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 365.44 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 53203471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).