1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclopropane-1-carboxamide

C18H22N4O3 — CID 91922653

IUPAC1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclopropane-1-carboxamide
SMILESCOc1ccc(C2(C(=O)NC3CCc4n[nH]c(=O)n4CC3)CC2)cc1
InChIInChI=1S/C18H22N4O3/c1-25-14-5-2-12(3-6-14)18(9-10-18)16(23)19-13-4-7-15-20-21-17(24)22(15)11-8-13/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,23)(H,21,24)
InChIKeyRAOXTQYYCNWDDI-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.13
Rot. Bonds4

About 1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclopropane-1-carboxamide

1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclopropane-1-carboxamide (PubChem CID 91922653) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclopropane-1-carboxamide
PubChem CID91922653
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclopropane-1-carboxamide
SMILESCOc1ccc(C2(C(=O)NC3CCc4n[nH]c(=O)n4CC3)CC2)cc1
InChIInChI=1S/C18H22N4O3/c1-25-14-5-2-12(3-6-14)18(9-10-18)16(23)19-13-4-7-15-20-21-17(24)22(15)11-8-13/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,23)(H,21,24)
InChIKeyRAOXTQYYCNWDDI-UHFFFAOYSA-N
XLogP1.13
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclopropane-1-carboxamide (CID 91922653) is 1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclopropane-1-carboxamide is COc1ccc(C2(C(=O)NC3CCc4n[nH]c(=O)n4CC3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclopropane-1-carboxamide?
The InChIKey is RAOXTQYYCNWDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-25-14-5-2-12(3-6-14)18(9-10-18)16(23)19-13-4-7-15-20-21-17(24)22(15)11-8-13/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,23)(H,21,24).
What are the key properties of 1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclopropane-1-carboxamide?
1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclopropane-1-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 91922653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).