(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone

C20H18N2O3S — CID 26355465

IUPAC(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone
SMILESCOc1cc(-c2cccs2)cc2c1OCCN(C(=O)c1cccnc1)C2
InChIInChI=1S/C20H18N2O3S/c1-24-17-11-15(18-5-3-9-26-18)10-16-13-22(7-8-25-19(16)17)20(23)14-4-2-6-21-12-14/h2-6,9-12H,7-8,13H2,1H3
InChIKeyGFJVOJDCEAXRGV-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.85
Rot. Bonds3

About (9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone

(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone (PubChem CID 26355465) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is (9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone.

Molecular Properties

Compound Name(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone
PubChem CID26355465
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone
SMILESCOc1cc(-c2cccs2)cc2c1OCCN(C(=O)c1cccnc1)C2
InChIInChI=1S/C20H18N2O3S/c1-24-17-11-15(18-5-3-9-26-18)10-16-13-22(7-8-25-19(16)17)20(23)14-4-2-6-21-12-14/h2-6,9-12H,7-8,13H2,1H3
InChIKeyGFJVOJDCEAXRGV-UHFFFAOYSA-N
XLogP3.85
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone?
The IUPAC name of (9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone (CID 26355465) is (9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone.
What is the SMILES notation for (9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone?
The canonical SMILES for (9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone is COc1cc(-c2cccs2)cc2c1OCCN(C(=O)c1cccnc1)C2.
What is the InChIKey of (9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone?
The InChIKey is GFJVOJDCEAXRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-24-17-11-15(18-5-3-9-26-18)10-16-13-22(7-8-25-19(16)17)20(23)14-4-2-6-21-12-14/h2-6,9-12H,7-8,13H2,1H3.
What are the key properties of (9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone?
(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone has a molecular weight of 366.44 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone is sourced from PubChem (CID 26355465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).