(3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) benzoate

C18H19NO4 — CID 3243861

IUPAC(3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) benzoate
SMILESCc1ncc2c(c1OC(=O)c1ccccc1)COC(C)(C)OC2
InChIInChI=1S/C18H19NO4/c1-12-16(23-17(20)13-7-5-4-6-8-13)15-11-22-18(2,3)21-10-14(15)9-19-12/h4-9H,10-11H2,1-3H3
InChIKeyMELSWBULRQOPSR-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.39
Rot. Bonds2

About (3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) benzoate

(3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) benzoate (PubChem CID 3243861) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) benzoate.

Molecular Properties

Compound Name(3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) benzoate
PubChem CID3243861
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) benzoate
SMILESCc1ncc2c(c1OC(=O)c1ccccc1)COC(C)(C)OC2
InChIInChI=1S/C18H19NO4/c1-12-16(23-17(20)13-7-5-4-6-8-13)15-11-22-18(2,3)21-10-14(15)9-19-12/h4-9H,10-11H2,1-3H3
InChIKeyMELSWBULRQOPSR-UHFFFAOYSA-N
XLogP3.39
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) benzoate?
The IUPAC name of (3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) benzoate (CID 3243861) is (3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) benzoate.
What is the SMILES notation for (3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) benzoate?
The canonical SMILES for (3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) benzoate is Cc1ncc2c(c1OC(=O)c1ccccc1)COC(C)(C)OC2.
What is the InChIKey of (3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) benzoate?
The InChIKey is MELSWBULRQOPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12-16(23-17(20)13-7-5-4-6-8-13)15-11-22-18(2,3)21-10-14(15)9-19-12/h4-9H,10-11H2,1-3H3.
What are the key properties of (3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) benzoate?
(3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) benzoate has a molecular weight of 313.35 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) benzoate is sourced from PubChem (CID 3243861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).