cyclopropyl-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C20H22N2O4 — CID 42472771

IUPACcyclopropyl-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCOc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)C2CC2)C3)n1
InChIInChI=1S/C20H22N2O4/c1-24-17-11-14(16-4-3-5-18(21-16)25-2)10-15-12-22(8-9-26-19(15)17)20(23)13-6-7-13/h3-5,10-11,13H,6-9,12H2,1-2H3
InChIKeyCFYYJNMCWFKKQS-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.90
Rot. Bonds4

About cyclopropyl-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

cyclopropyl-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 42472771) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is cyclopropyl-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID42472771
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namecyclopropyl-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCOc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)C2CC2)C3)n1
InChIInChI=1S/C20H22N2O4/c1-24-17-11-14(16-4-3-5-18(21-16)25-2)10-15-12-22(8-9-26-19(15)17)20(23)13-6-7-13/h3-5,10-11,13H,6-9,12H2,1-2H3
InChIKeyCFYYJNMCWFKKQS-UHFFFAOYSA-N
XLogP2.90
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of cyclopropyl-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 42472771) is cyclopropyl-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for cyclopropyl-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for cyclopropyl-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)C2CC2)C3)n1.
What is the InChIKey of cyclopropyl-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is CFYYJNMCWFKKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-24-17-11-14(16-4-3-5-18(21-16)25-2)10-15-12-22(8-9-26-19(15)17)20(23)13-6-7-13/h3-5,10-11,13H,6-9,12H2,1-2H3.
What are the key properties of cyclopropyl-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
cyclopropyl-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 354.41 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 42472771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).