(2,4-dimethoxyphenyl)-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C29H28N2O5S — CID 42484832

IUPAC(2,4-dimethoxyphenyl)-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCOc1ccc(C(=O)N2CCOc3c(cc(-c4cccnc4)cc3OCCc3cccs3)C2)c(OC)c1
InChIInChI=1S/C29H28N2O5S/c1-33-23-7-8-25(26(17-23)34-2)29(32)31-11-13-36-28-22(19-31)15-21(20-5-3-10-30-18-20)16-27(28)35-12-9-24-6-4-14-37-24/h3-8,10,14-18H,9,11-13,19H2,1-2H3
InChIKeyUAXAXLMAIWRRTB-UHFFFAOYSA-N
MW516.62 g/mol
LogP5.48
Rot. Bonds8

About (2,4-dimethoxyphenyl)-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(2,4-dimethoxyphenyl)-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 42484832) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID42484832
Molecular FormulaC29H28N2O5S
Molecular Weight516.62 g/mol
Exact Mass516.17
IUPAC Name(2,4-dimethoxyphenyl)-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCOc1ccc(C(=O)N2CCOc3c(cc(-c4cccnc4)cc3OCCc3cccs3)C2)c(OC)c1
InChIInChI=1S/C29H28N2O5S/c1-33-23-7-8-25(26(17-23)34-2)29(32)31-11-13-36-28-22(19-31)15-21(20-5-3-10-30-18-20)16-27(28)35-12-9-24-6-4-14-37-24/h3-8,10,14-18H,9,11-13,19H2,1-2H3
InChIKeyUAXAXLMAIWRRTB-UHFFFAOYSA-N
XLogP5.48
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2,4-dimethoxyphenyl)-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 42484832) is (2,4-dimethoxyphenyl)-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is COc1ccc(C(=O)N2CCOc3c(cc(-c4cccnc4)cc3OCCc3cccs3)C2)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is UAXAXLMAIWRRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-33-23-7-8-25(26(17-23)34-2)29(32)31-11-13-36-28-22(19-31)15-21(20-5-3-10-30-18-20)16-27(28)35-12-9-24-6-4-14-37-24/h3-8,10,14-18H,9,11-13,19H2,1-2H3.
What are the key properties of (2,4-dimethoxyphenyl)-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2,4-dimethoxyphenyl)-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 516.62 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 42484832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).