1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone

C27H27N3O4S — CID 45167099

IUPAC1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone
SMILESCc1ccnn1CC(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2OC2CCOC2)C1
InChIInChI=1S/C27H27N3O4S/c1-18-6-8-28-30(18)15-26(31)29-9-11-33-27-20(14-29)12-19(13-24(27)34-21-7-10-32-16-21)23-17-35-25-5-3-2-4-22(23)25/h2-6,8,12-13,17,21H,7,9-11,14-16H2,1H3
InChIKeyRMFNQTPKYIHAKK-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.66
Rot. Bonds5

About 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone

1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone (PubChem CID 45167099) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone
PubChem CID45167099
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone
SMILESCc1ccnn1CC(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2OC2CCOC2)C1
InChIInChI=1S/C27H27N3O4S/c1-18-6-8-28-30(18)15-26(31)29-9-11-33-27-20(14-29)12-19(13-24(27)34-21-7-10-32-16-21)23-17-35-25-5-3-2-4-22(23)25/h2-6,8,12-13,17,21H,7,9-11,14-16H2,1H3
InChIKeyRMFNQTPKYIHAKK-UHFFFAOYSA-N
XLogP4.66
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone with MolForge

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Related Compounds

CID 44170007
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CID 44170011
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CID 45489203
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CID 45166592
CID 45166592
CID 45488203
CID 45488203
CID 45488570
CID 45488570
CID 56739790
CID 56739790
CID 86266333
CID 86266333
CID 26339688
CID 26339688
CID 42366375
CID 42366375
CID 45183817
CID 45183817
CID 45211856
CID 45211856

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone (CID 45167099) is 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone is Cc1ccnn1CC(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2OC2CCOC2)C1.
What is the InChIKey of 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone?
The InChIKey is RMFNQTPKYIHAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-18-6-8-28-30(18)15-26(31)29-9-11-33-27-20(14-29)12-19(13-24(27)34-21-7-10-32-16-21)23-17-35-25-5-3-2-4-22(23)25/h2-6,8,12-13,17,21H,7,9-11,14-16H2,1H3.
What are the key properties of 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone?
1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone has a molecular weight of 489.60 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 45167099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).