7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-7,8-dihydro-6H-oxepino[3,2-b]pyridin-9-one

C18H27NO5 — CID 147399980

IUPAC7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-7,8-dihydro-6H-oxepino[3,2-b]pyridin-9-one
SMILESCOCCCOc1cc2c(nc1OC)C(=O)CC(C(C)(C)C)CO2
InChIInChI=1S/C18H27NO5/c1-18(2,3)12-9-13(20)16-14(24-11-12)10-15(17(19-16)22-5)23-8-6-7-21-4/h10,12H,6-9,11H2,1-5H3
InChIKeyDOOIASATFNIYEG-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.13
Rot. Bonds6

About 7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-7,8-dihydro-6H-oxepino[3,2-b]pyridin-9-one

7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-7,8-dihydro-6H-oxepino[3,2-b]pyridin-9-one (PubChem CID 147399980) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-7,8-dihydro-6H-oxepino[3,2-b]pyridin-9-one.

Molecular Properties

Compound Name7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-7,8-dihydro-6H-oxepino[3,2-b]pyridin-9-one
PubChem CID147399980
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-7,8-dihydro-6H-oxepino[3,2-b]pyridin-9-one
SMILESCOCCCOc1cc2c(nc1OC)C(=O)CC(C(C)(C)C)CO2
InChIInChI=1S/C18H27NO5/c1-18(2,3)12-9-13(20)16-14(24-11-12)10-15(17(19-16)22-5)23-8-6-7-21-4/h10,12H,6-9,11H2,1-5H3
InChIKeyDOOIASATFNIYEG-UHFFFAOYSA-N
XLogP3.13
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-7,8-dihydro-6H-oxepino[3,2-b]pyridin-9-one?
The IUPAC name of 7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-7,8-dihydro-6H-oxepino[3,2-b]pyridin-9-one (CID 147399980) is 7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-7,8-dihydro-6H-oxepino[3,2-b]pyridin-9-one.
What is the SMILES notation for 7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-7,8-dihydro-6H-oxepino[3,2-b]pyridin-9-one?
The canonical SMILES for 7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-7,8-dihydro-6H-oxepino[3,2-b]pyridin-9-one is COCCCOc1cc2c(nc1OC)C(=O)CC(C(C)(C)C)CO2.
What is the InChIKey of 7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-7,8-dihydro-6H-oxepino[3,2-b]pyridin-9-one?
The InChIKey is DOOIASATFNIYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-18(2,3)12-9-13(20)16-14(24-11-12)10-15(17(19-16)22-5)23-8-6-7-21-4/h10,12H,6-9,11H2,1-5H3.
What are the key properties of 7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-7,8-dihydro-6H-oxepino[3,2-b]pyridin-9-one?
7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-7,8-dihydro-6H-oxepino[3,2-b]pyridin-9-one has a molecular weight of 337.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-7,8-dihydro-6H-oxepino[3,2-b]pyridin-9-one is sourced from PubChem (CID 147399980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).