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

C23H25N5O3 — CID 8002686

IUPAC2-methoxy-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide
SMILESCOc1ccccc1C(=O)NCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C23H25N5O3/c1-31-19-8-5-4-7-18(19)23(30)24-15-21(29)25-17-12-10-16(11-13-17)22-27-26-20-9-3-2-6-14-28(20)22/h4-5,7-8,10-13H,2-3,6,9,14-15H2,1H3,(H,24,30)(H,25,29)
InChIKeyJJQGCPVRQUMGLL-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.05
Rot. Bonds6

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

2-methoxy-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide (PubChem CID 8002686) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-methoxy-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide
PubChem CID8002686
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name2-methoxy-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide
SMILESCOc1ccccc1C(=O)NCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C23H25N5O3/c1-31-19-8-5-4-7-18(19)23(30)24-15-21(29)25-17-12-10-16(11-13-17)22-27-26-20-9-3-2-6-14-28(20)22/h4-5,7-8,10-13H,2-3,6,9,14-15H2,1H3,(H,24,30)(H,25,29)
InChIKeyJJQGCPVRQUMGLL-UHFFFAOYSA-N
XLogP3.05
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide?
The IUPAC name of 2-methoxy-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide (CID 8002686) is 2-methoxy-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide?
The canonical SMILES for 2-methoxy-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide is COc1ccccc1C(=O)NCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 2-methoxy-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide?
The InChIKey is JJQGCPVRQUMGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-31-19-8-5-4-7-18(19)23(30)24-15-21(29)25-17-12-10-16(11-13-17)22-27-26-20-9-3-2-6-14-28(20)22/h4-5,7-8,10-13H,2-3,6,9,14-15H2,1H3,(H,24,30)(H,25,29).
What are the key properties of 2-methoxy-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide?
2-methoxy-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide has a molecular weight of 419.49 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide is sourced from PubChem (CID 8002686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).