N-[2-(8-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

C20H23N5O2 — CID 121339170

IUPACN-[2-(8-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCc1cccn2c(C(C)(C)NC(=O)c3cccc4c3OCCNC4)nnc12
InChIInChI=1S/C20H23N5O2/c1-13-6-5-10-25-17(13)23-24-19(25)20(2,3)22-18(26)15-8-4-7-14-12-21-9-11-27-16(14)15/h4-8,10,21H,9,11-12H2,1-3H3,(H,22,26)
InChIKeyYYMTUNPATOUTBK-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.18
Rot. Bonds3

About N-[2-(8-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

N-[2-(8-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (PubChem CID 121339170) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is N-[2-(8-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

Compound NameN-[2-(8-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
PubChem CID121339170
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC NameN-[2-(8-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCc1cccn2c(C(C)(C)NC(=O)c3cccc4c3OCCNC4)nnc12
InChIInChI=1S/C20H23N5O2/c1-13-6-5-10-25-17(13)23-24-19(25)20(2,3)22-18(26)15-8-4-7-14-12-21-9-11-27-16(14)15/h4-8,10,21H,9,11-12H2,1-3H3,(H,22,26)
InChIKeyYYMTUNPATOUTBK-UHFFFAOYSA-N
XLogP2.18
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(8-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(8-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The IUPAC name of N-[2-(8-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (CID 121339170) is N-[2-(8-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.
What is the SMILES notation for N-[2-(8-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The canonical SMILES for N-[2-(8-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is Cc1cccn2c(C(C)(C)NC(=O)c3cccc4c3OCCNC4)nnc12.
What is the InChIKey of N-[2-(8-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The InChIKey is YYMTUNPATOUTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-13-6-5-10-25-17(13)23-24-19(25)20(2,3)22-18(26)15-8-4-7-14-12-21-9-11-27-16(14)15/h4-8,10,21H,9,11-12H2,1-3H3,(H,22,26).
What are the key properties of N-[2-(8-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
N-[2-(8-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide has a molecular weight of 365.44 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(8-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 121339170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).