(8-methyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) acetate

C14H19NO4 — CID 11196358

IUPAC(8-methyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) acetate
SMILESCC(=O)Oc1c(C)ncc2c1COC(C(C)C)OC2
InChIInChI=1S/C14H19NO4/c1-8(2)14-17-6-11-5-15-9(3)13(19-10(4)16)12(11)7-18-14/h5,8,14H,6-7H2,1-4H3
InChIKeyBINHDFHXALYLJN-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.34
Rot. Bonds2

About (8-methyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) acetate

(8-methyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) acetate (PubChem CID 11196358) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (8-methyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) acetate.

Molecular Properties

Compound Name(8-methyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) acetate
PubChem CID11196358
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(8-methyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) acetate
SMILESCC(=O)Oc1c(C)ncc2c1COC(C(C)C)OC2
InChIInChI=1S/C14H19NO4/c1-8(2)14-17-6-11-5-15-9(3)13(19-10(4)16)12(11)7-18-14/h5,8,14H,6-7H2,1-4H3
InChIKeyBINHDFHXALYLJN-UHFFFAOYSA-N
XLogP2.34
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) acetate?
The IUPAC name of (8-methyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) acetate (CID 11196358) is (8-methyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) acetate.
What is the SMILES notation for (8-methyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) acetate?
The canonical SMILES for (8-methyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) acetate is CC(=O)Oc1c(C)ncc2c1COC(C(C)C)OC2.
What is the InChIKey of (8-methyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) acetate?
The InChIKey is BINHDFHXALYLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-8(2)14-17-6-11-5-15-9(3)13(19-10(4)16)12(11)7-18-14/h5,8,14H,6-7H2,1-4H3.
What are the key properties of (8-methyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) acetate?
(8-methyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) acetate has a molecular weight of 265.31 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) acetate is sourced from PubChem (CID 11196358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).