[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-indazol-3-yl)methanone

C26H26N4O2S — CID 42362129

IUPAC[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-indazol-3-yl)methanone
SMILESCc1ccc2[nH]nc(C(=O)N3CCOc4ccc(CN5CCc6sccc6C5)cc4C3)c2c1
InChIInChI=1S/C26H26N4O2S/c1-17-2-4-22-21(12-17)25(28-27-22)26(31)30-9-10-32-23-5-3-18(13-20(23)16-30)14-29-8-6-24-19(15-29)7-11-33-24/h2-5,7,11-13H,6,8-10,14-16H2,1H3,(H,27,28)
InChIKeyFIKYJGHDLCEQFZ-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.53
Rot. Bonds3

About [7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-indazol-3-yl)methanone

[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-indazol-3-yl)methanone (PubChem CID 42362129) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is [7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-indazol-3-yl)methanone
PubChem CID42362129
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-indazol-3-yl)methanone
SMILESCc1ccc2[nH]nc(C(=O)N3CCOc4ccc(CN5CCc6sccc6C5)cc4C3)c2c1
InChIInChI=1S/C26H26N4O2S/c1-17-2-4-22-21(12-17)25(28-27-22)26(31)30-9-10-32-23-5-3-18(13-20(23)16-30)14-29-8-6-24-19(15-29)7-11-33-24/h2-5,7,11-13H,6,8-10,14-16H2,1H3,(H,27,28)
InChIKeyFIKYJGHDLCEQFZ-UHFFFAOYSA-N
XLogP4.53
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-indazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-indazol-3-yl)methanone?
The IUPAC name of [7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-indazol-3-yl)methanone (CID 42362129) is [7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-indazol-3-yl)methanone.
What is the SMILES notation for [7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-indazol-3-yl)methanone?
The canonical SMILES for [7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-indazol-3-yl)methanone is Cc1ccc2[nH]nc(C(=O)N3CCOc4ccc(CN5CCc6sccc6C5)cc4C3)c2c1.
What is the InChIKey of [7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-indazol-3-yl)methanone?
The InChIKey is FIKYJGHDLCEQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-17-2-4-22-21(12-17)25(28-27-22)26(31)30-9-10-32-23-5-3-18(13-20(23)16-30)14-29-8-6-24-19(15-29)7-11-33-24/h2-5,7,11-13H,6,8-10,14-16H2,1H3,(H,27,28).
What are the key properties of [7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-indazol-3-yl)methanone?
[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-indazol-3-yl)methanone has a molecular weight of 458.59 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-indazol-3-yl)methanone is sourced from PubChem (CID 42362129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).