[1-(2-aminoethyl)triazol-4-yl]-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

C19H21N5O3S — CID 56711000

IUPAC[1-(2-aminoethyl)triazol-4-yl]-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESCOc1cc(-c2cccs2)cc2c1OCCN(C(=O)c1cn(CCN)nn1)C2
InChIInChI=1S/C19H21N5O3S/c1-26-16-10-13(17-3-2-8-28-17)9-14-11-23(6-7-27-18(14)16)19(25)15-12-24(5-4-20)22-21-15/h2-3,8-10,12H,4-7,11,20H2,1H3
InChIKeyGCRGAECEEOCJBH-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.01
Rot. Bonds5

About [1-(2-aminoethyl)triazol-4-yl]-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

[1-(2-aminoethyl)triazol-4-yl]-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (PubChem CID 56711000) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is [1-(2-aminoethyl)triazol-4-yl]-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.

Molecular Properties

Compound Name[1-(2-aminoethyl)triazol-4-yl]-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
PubChem CID56711000
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name[1-(2-aminoethyl)triazol-4-yl]-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESCOc1cc(-c2cccs2)cc2c1OCCN(C(=O)c1cn(CCN)nn1)C2
InChIInChI=1S/C19H21N5O3S/c1-26-16-10-13(17-3-2-8-28-17)9-14-11-23(6-7-27-18(14)16)19(25)15-12-24(5-4-20)22-21-15/h2-3,8-10,12H,4-7,11,20H2,1H3
InChIKeyGCRGAECEEOCJBH-UHFFFAOYSA-N
XLogP2.01
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)triazol-4-yl]-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The IUPAC name of [1-(2-aminoethyl)triazol-4-yl]-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (CID 56711000) is [1-(2-aminoethyl)triazol-4-yl]-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.
What is the SMILES notation for [1-(2-aminoethyl)triazol-4-yl]-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The canonical SMILES for [1-(2-aminoethyl)triazol-4-yl]-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is COc1cc(-c2cccs2)cc2c1OCCN(C(=O)c1cn(CCN)nn1)C2.
What is the InChIKey of [1-(2-aminoethyl)triazol-4-yl]-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The InChIKey is GCRGAECEEOCJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-26-16-10-13(17-3-2-8-28-17)9-14-11-23(6-7-27-18(14)16)19(25)15-12-24(5-4-20)22-21-15/h2-3,8-10,12H,4-7,11,20H2,1H3.
What are the key properties of [1-(2-aminoethyl)triazol-4-yl]-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
[1-(2-aminoethyl)triazol-4-yl]-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone has a molecular weight of 399.48 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)triazol-4-yl]-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is sourced from PubChem (CID 56711000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).