2-indazol-2-yl-1-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

C23H21N3O2S — CID 45183817

IUPAC2-indazol-2-yl-1-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESCc1ccc2c(c1)CN(C(=O)Cn1cc3ccccc3n1)CC(c1ccsc1)O2
InChIInChI=1S/C23H21N3O2S/c1-16-6-7-21-19(10-16)11-25(13-22(28-21)18-8-9-29-15-18)23(27)14-26-12-17-4-2-3-5-20(17)24-26/h2-10,12,15,22H,11,13-14H2,1H3
InChIKeyCRSABAQNZLDXFX-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.57
Rot. Bonds3

About 2-indazol-2-yl-1-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

2-indazol-2-yl-1-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (PubChem CID 45183817) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-indazol-2-yl-1-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.

Molecular Properties

Compound Name2-indazol-2-yl-1-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
PubChem CID45183817
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name2-indazol-2-yl-1-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESCc1ccc2c(c1)CN(C(=O)Cn1cc3ccccc3n1)CC(c1ccsc1)O2
InChIInChI=1S/C23H21N3O2S/c1-16-6-7-21-19(10-16)11-25(13-22(28-21)18-8-9-29-15-18)23(27)14-26-12-17-4-2-3-5-20(17)24-26/h2-10,12,15,22H,11,13-14H2,1H3
InChIKeyCRSABAQNZLDXFX-UHFFFAOYSA-N
XLogP4.57
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-indazol-2-yl-1-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The IUPAC name of 2-indazol-2-yl-1-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (CID 45183817) is 2-indazol-2-yl-1-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.
What is the SMILES notation for 2-indazol-2-yl-1-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The canonical SMILES for 2-indazol-2-yl-1-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is Cc1ccc2c(c1)CN(C(=O)Cn1cc3ccccc3n1)CC(c1ccsc1)O2.
What is the InChIKey of 2-indazol-2-yl-1-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The InChIKey is CRSABAQNZLDXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-16-6-7-21-19(10-16)11-25(13-22(28-21)18-8-9-29-15-18)23(27)14-26-12-17-4-2-3-5-20(17)24-26/h2-10,12,15,22H,11,13-14H2,1H3.
What are the key properties of 2-indazol-2-yl-1-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
2-indazol-2-yl-1-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone has a molecular weight of 403.51 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-indazol-2-yl-1-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is sourced from PubChem (CID 45183817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).