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

C20H26N4O3 — CID 91910847

IUPACN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-4-methoxy-2-methylbenzamide
SMILESCOc1ccc(C(=O)NC2CCc3nn(CC4CC4)c(=O)n3CC2)c(C)c1
InChIInChI=1S/C20H26N4O3/c1-13-11-16(27-2)6-7-17(13)19(25)21-15-5-8-18-22-24(12-14-3-4-14)20(26)23(18)10-9-15/h6-7,11,14-15H,3-5,8-10,12H2,1-2H3,(H,21,25)
InChIKeyNUGTXFMPBQTXHG-UHFFFAOYSA-N
MW370.45 g/mol
LogP1.91
Rot. Bonds5

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

N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-4-methoxy-2-methylbenzamide (PubChem CID 91910847) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 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]-4-methoxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-4-methoxy-2-methylbenzamide
PubChem CID91910847
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-4-methoxy-2-methylbenzamide
SMILESCOc1ccc(C(=O)NC2CCc3nn(CC4CC4)c(=O)n3CC2)c(C)c1
InChIInChI=1S/C20H26N4O3/c1-13-11-16(27-2)6-7-17(13)19(25)21-15-5-8-18-22-24(12-14-3-4-14)20(26)23(18)10-9-15/h6-7,11,14-15H,3-5,8-10,12H2,1-2H3,(H,21,25)
InChIKeyNUGTXFMPBQTXHG-UHFFFAOYSA-N
XLogP1.91
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-4-methoxy-2-methylbenzamide?
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]-4-methoxy-2-methylbenzamide (CID 91910847) is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-4-methoxy-2-methylbenzamide.
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]-4-methoxy-2-methylbenzamide?
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]-4-methoxy-2-methylbenzamide is COc1ccc(C(=O)NC2CCc3nn(CC4CC4)c(=O)n3CC2)c(C)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]-4-methoxy-2-methylbenzamide?
The InChIKey is NUGTXFMPBQTXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-13-11-16(27-2)6-7-17(13)19(25)21-15-5-8-18-22-24(12-14-3-4-14)20(26)23(18)10-9-15/h6-7,11,14-15H,3-5,8-10,12H2,1-2H3,(H,21,25).
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]-4-methoxy-2-methylbenzamide?
N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-4-methoxy-2-methylbenzamide has a molecular weight of 370.45 g/mol, XLogP of 1.91, 5 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]-4-methoxy-2-methylbenzamide is sourced from PubChem (CID 91910847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).