[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzothiophen-2-yl)methanone

C23H19N3O2S — CID 59604368

IUPAC[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzothiophen-2-yl)methanone
SMILESNc1ccc(-c2ccc3c(c2)CN(C(=O)c2cc4ccccc4s2)CCO3)cn1
InChIInChI=1S/C23H19N3O2S/c24-22-8-6-17(13-25-22)15-5-7-19-18(11-15)14-26(9-10-28-19)23(27)21-12-16-3-1-2-4-20(16)29-21/h1-8,11-13H,9-10,14H2,(H2,24,25)
InChIKeyPIWHKBWNNBYTQX-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.58
Rot. Bonds2

About [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzothiophen-2-yl)methanone

[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzothiophen-2-yl)methanone (PubChem CID 59604368) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzothiophen-2-yl)methanone
PubChem CID59604368
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzothiophen-2-yl)methanone
SMILESNc1ccc(-c2ccc3c(c2)CN(C(=O)c2cc4ccccc4s2)CCO3)cn1
InChIInChI=1S/C23H19N3O2S/c24-22-8-6-17(13-25-22)15-5-7-19-18(11-15)14-26(9-10-28-19)23(27)21-12-16-3-1-2-4-20(16)29-21/h1-8,11-13H,9-10,14H2,(H2,24,25)
InChIKeyPIWHKBWNNBYTQX-UHFFFAOYSA-N
XLogP4.58
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzothiophen-2-yl)methanone?
The IUPAC name of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzothiophen-2-yl)methanone (CID 59604368) is [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzothiophen-2-yl)methanone?
The canonical SMILES for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzothiophen-2-yl)methanone is Nc1ccc(-c2ccc3c(c2)CN(C(=O)c2cc4ccccc4s2)CCO3)cn1.
What is the InChIKey of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzothiophen-2-yl)methanone?
The InChIKey is PIWHKBWNNBYTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c24-22-8-6-17(13-25-22)15-5-7-19-18(11-15)14-26(9-10-28-19)23(27)21-12-16-3-1-2-4-20(16)29-21/h1-8,11-13H,9-10,14H2,(H2,24,25).
What are the key properties of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzothiophen-2-yl)methanone?
[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzothiophen-2-yl)methanone has a molecular weight of 401.49 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 59604368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).