1-[2-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]azepan-2-one

C18H27N3O3 — CID 169412497

IUPAC1-[2-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]azepan-2-one
SMILESCC(C)(C)c1nc2c(o1)CCN(C(=O)CN1CCCCCC1=O)C2
InChIInChI=1S/C18H27N3O3/c1-18(2,3)17-19-13-11-21(10-8-14(13)24-17)16(23)12-20-9-6-4-5-7-15(20)22/h4-12H2,1-3H3
InChIKeyLRTZMQOQNKRDEZ-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.26
Rot. Bonds2

About 1-[2-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]azepan-2-one

1-[2-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]azepan-2-one (PubChem CID 169412497) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[2-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]azepan-2-one
PubChem CID169412497
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1-[2-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]azepan-2-one
SMILESCC(C)(C)c1nc2c(o1)CCN(C(=O)CN1CCCCCC1=O)C2
InChIInChI=1S/C18H27N3O3/c1-18(2,3)17-19-13-11-21(10-8-14(13)24-17)16(23)12-20-9-6-4-5-7-15(20)22/h4-12H2,1-3H3
InChIKeyLRTZMQOQNKRDEZ-UHFFFAOYSA-N
XLogP2.26
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]azepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[2-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]piperidine-4-carboxamide
CID 169422566
4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)piperidin-2-one
CID 170502297
1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]piperidin-2-one
CID 62024110
4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-6-methyl-1H-pyridin-2-one
CID 170502822
acetic acid;(2S)-1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-(methylamino)propan-1-one
CID 171712660
1-[3-oxo-3-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propyl]azepan-2-one
CID 170506752
(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(3-methyl-2-pyridinyl)methanone
CID 169417212
5-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2-phenyl-1H-pyrazol-3-one
CID 170504761
(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[1-(pyridine-4-carbonyl)piperidin-4-yl]methanone
CID 170511079
1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-2-one
CID 110689775
1-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride
CID 119544452
methyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylate
CID 112733697

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]azepan-2-one?
The IUPAC name of 1-[2-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]azepan-2-one (CID 169412497) is 1-[2-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]azepan-2-one.
What is the SMILES notation for 1-[2-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]azepan-2-one?
The canonical SMILES for 1-[2-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]azepan-2-one is CC(C)(C)c1nc2c(o1)CCN(C(=O)CN1CCCCCC1=O)C2.
What is the InChIKey of 1-[2-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]azepan-2-one?
The InChIKey is LRTZMQOQNKRDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-18(2,3)17-19-13-11-21(10-8-14(13)24-17)16(23)12-20-9-6-4-5-7-15(20)22/h4-12H2,1-3H3.
What are the key properties of 1-[2-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]azepan-2-one?
1-[2-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]azepan-2-one has a molecular weight of 333.43 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 169412497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).