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

C20H23N5O2 — CID 53203473

IUPAC(2-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CCCN(c2nnc3cccc(C)n23)CC1
InChIInChI=1S/C20H23N5O2/c1-15-7-5-10-18-21-22-20(25(15)18)24-12-6-11-23(13-14-24)19(26)16-8-3-4-9-17(16)27-2/h3-5,7-10H,6,11-14H2,1-2H3
InChIKeyMLDSYIPKVHCPDN-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.40
Rot. Bonds3

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

(2-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 53203473) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is (2-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
PubChem CID53203473
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name(2-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CCCN(c2nnc3cccc(C)n23)CC1
InChIInChI=1S/C20H23N5O2/c1-15-7-5-10-18-21-22-20(25(15)18)24-12-6-11-23(13-14-24)19(26)16-8-3-4-9-17(16)27-2/h3-5,7-10H,6,11-14H2,1-2H3
InChIKeyMLDSYIPKVHCPDN-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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Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone (CID 53203473) is (2-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 (2-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone is COc1ccccc1C(=O)N1CCCN(c2nnc3cccc(C)n23)CC1.
What is the InChIKey of (2-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is MLDSYIPKVHCPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-15-7-5-10-18-21-22-20(25(15)18)24-12-6-11-23(13-14-24)19(26)16-8-3-4-9-17(16)27-2/h3-5,7-10H,6,11-14H2,1-2H3.
What are the key properties of (2-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
(2-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 (2-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 53203473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).