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'}

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

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Related Compounds

4-methoxy-5-(3-methoxypropoxy)-11,11-dimethyl-15-oxo-8,12-dioxa-3,16-diazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13-pentaene-14-carboxylic acid
CID 139507476
(10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
CID 139462193
5-tert-butyl-4-hydroxy-9-methoxy-8-(3-methoxypropoxy)-N,N-dimethyl-2-oxo-5,6-dihydro-1H-1,10-phenanthroline-3-carboxamide
CID 148950467
5-tert-butyl-1-cyclopropyl-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5,6-dihydro-1,10-phenanthroline-3-carbonitrile
CID 171440121
(10R)-10-tert-butyl-4-cyclopropyl-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
CID 139462243
2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 139462144
(6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 139462206
ethyl 6-tert-butyl-5-ethyl-11-fluoro-2-methoxy-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 142301245
N'-acetyl-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carbohydrazide
CID 139581886
(6S)-2-methoxy-3-(3-methoxypropoxy)-6-propan-2-yl-9-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6-dihydropyrido[1,2-h][1,7]naphthyridin-10-one
CID 139462380
1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011917
7-chloro-3-(1-methoxy-2-methylpropan-2-yl)-6-(3-methoxypropoxy)-3,4-dihydroisoquinoline
CID 121301684

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).