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

C29H30N2O3S — CID 45488570

IUPAC1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2OCc2ccccn2)C1
InChIInChI=1S/C29H30N2O3S/c1-3-20(4-2)29(32)31-13-14-33-28-22(17-31)15-21(25-19-35-27-11-6-5-10-24(25)27)16-26(28)34-18-23-9-7-8-12-30-23/h5-12,15-16,19-20H,3-4,13-14,17-18H2,1-2H3
InChIKeyKNNVMXYSHQWTPF-UHFFFAOYSA-N
MW486.64 g/mol
LogP6.70
Rot. Bonds7

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

1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-ethylbutan-1-one (PubChem CID 45488570) has the molecular formula C29H30N2O3S and a molecular weight of 486.64 g/mol. Its IUPAC name is 1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-ethylbutan-1-one
PubChem CID45488570
Molecular FormulaC29H30N2O3S
Molecular Weight486.64 g/mol
Exact Mass486.20
IUPAC Name1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2OCc2ccccn2)C1
InChIInChI=1S/C29H30N2O3S/c1-3-20(4-2)29(32)31-13-14-33-28-22(17-31)15-21(25-19-35-27-11-6-5-10-24(25)27)16-26(28)34-18-23-9-7-8-12-30-23/h5-12,15-16,19-20H,3-4,13-14,17-18H2,1-2H3
InChIKeyKNNVMXYSHQWTPF-UHFFFAOYSA-N
XLogP6.70
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 56.70
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-(pyridin-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-ethylbutan-1-one (CID 45488570) is 1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2OCc2ccccn2)C1.
What is the InChIKey of 1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-ethylbutan-1-one?
The InChIKey is KNNVMXYSHQWTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3S/c1-3-20(4-2)29(32)31-13-14-33-28-22(17-31)15-21(25-19-35-27-11-6-5-10-24(25)27)16-26(28)34-18-23-9-7-8-12-30-23/h5-12,15-16,19-20H,3-4,13-14,17-18H2,1-2H3.
What are the key properties of 1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-ethylbutan-1-one?
1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-ethylbutan-1-one has a molecular weight of 486.64 g/mol, XLogP of 6.70, 7 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-(pyridin-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 45488570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).