N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)propanamide

C21H28N4O3 — CID 91910853

IUPACN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(CCC(=O)NC2CCc3nn(CC4CC4)c(=O)n3CC2)c1
InChIInChI=1S/C21H28N4O3/c1-28-18-4-2-3-15(13-18)7-10-20(26)22-17-8-9-19-23-25(14-16-5-6-16)21(27)24(19)12-11-17/h2-4,13,16-17H,5-12,14H2,1H3,(H,22,26)
InChIKeyIFWZRXUDRXLESQ-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.92
Rot. Bonds7

About N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)propanamide

N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)propanamide (PubChem CID 91910853) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)propanamide
PubChem CID91910853
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(CCC(=O)NC2CCc3nn(CC4CC4)c(=O)n3CC2)c1
InChIInChI=1S/C21H28N4O3/c1-28-18-4-2-3-15(13-18)7-10-20(26)22-17-8-9-19-23-25(14-16-5-6-16)21(27)24(19)12-11-17/h2-4,13,16-17H,5-12,14H2,1H3,(H,22,26)
InChIKeyIFWZRXUDRXLESQ-UHFFFAOYSA-N
XLogP1.92
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)propanamide?
The IUPAC name of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)propanamide (CID 91910853) is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)propanamide.
What is the SMILES notation for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)propanamide?
The canonical SMILES for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)propanamide is COc1cccc(CCC(=O)NC2CCc3nn(CC4CC4)c(=O)n3CC2)c1.
What is the InChIKey of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)propanamide?
The InChIKey is IFWZRXUDRXLESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-28-18-4-2-3-15(13-18)7-10-20(26)22-17-8-9-19-23-25(14-16-5-6-16)21(27)24(19)12-11-17/h2-4,13,16-17H,5-12,14H2,1H3,(H,22,26).
What are the key properties of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)propanamide?
N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)propanamide has a molecular weight of 384.48 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 91910853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).