1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

C27H26N2O3S — CID 45488203

IUPAC1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESCCC(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2OCCc2ccccn2)C1
InChIInChI=1S/C27H26N2O3S/c1-2-26(30)29-12-14-32-27-20(17-29)15-19(23-18-33-25-9-4-3-8-22(23)25)16-24(27)31-13-10-21-7-5-6-11-28-21/h3-9,11,15-16,18H,2,10,12-14,17H2,1H3
InChIKeyNKNMUQDEACCWBP-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.72
Rot. Bonds6

About 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (PubChem CID 45488203) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
PubChem CID45488203
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC Name1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESCCC(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2OCCc2ccccn2)C1
InChIInChI=1S/C27H26N2O3S/c1-2-26(30)29-12-14-32-27-20(17-29)15-19(23-18-33-25-9-4-3-8-22(23)25)16-24(27)31-13-10-21-7-5-6-11-28-21/h3-9,11,15-16,18H,2,10,12-14,17H2,1H3
InChIKeyNKNMUQDEACCWBP-UHFFFAOYSA-N
XLogP5.72
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The IUPAC name of 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (CID 45488203) is 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.
What is the SMILES notation for 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The canonical SMILES for 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is CCC(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2OCCc2ccccn2)C1.
What is the InChIKey of 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The InChIKey is NKNMUQDEACCWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-2-26(30)29-12-14-32-27-20(17-29)15-19(23-18-33-25-9-4-3-8-22(23)25)16-24(27)31-13-10-21-7-5-6-11-28-21/h3-9,11,15-16,18H,2,10,12-14,17H2,1H3.
What are the key properties of 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one has a molecular weight of 458.58 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is sourced from PubChem (CID 45488203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).