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

C19H27N3O4 — CID 170506752

IUPAC1-[3-oxo-3-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propyl]azepan-2-one
SMILESO=C1CCCCCN1CCC(=O)N1CCc2oc(C3CCOC3)nc2C1
InChIInChI=1S/C19H27N3O4/c23-17-4-2-1-3-8-21(17)10-6-18(24)22-9-5-16-15(12-22)20-19(26-16)14-7-11-25-13-14/h14H,1-13H2
InChIKeyURCBCYMKXXHSEY-UHFFFAOYSA-N
MW361.44 g/mol
LogP1.86
Rot. Bonds4

About 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

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 (PubChem CID 170506752) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-oxo-3-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propyl]azepan-2-one
PubChem CID170506752
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name1-[3-oxo-3-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propyl]azepan-2-one
SMILESO=C1CCCCCN1CCC(=O)N1CCc2oc(C3CCOC3)nc2C1
InChIInChI=1S/C19H27N3O4/c23-17-4-2-1-3-8-21(17)10-6-18(24)22-9-5-16-15(12-22)20-19(26-16)14-7-11-25-13-14/h14H,1-13H2
InChIKeyURCBCYMKXXHSEY-UHFFFAOYSA-N
XLogP1.86
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-aminocyclobutyl)-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170511578
1,3-dimethyl-6-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]pyrimidine-2,4-dione
CID 169414514
1-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
CID 169415555
1-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 169421737
1-[2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-4-pyrazol-1-ylbutan-1-one
CID 170504109
(5-cyclohexyl-1H-pyrazol-4-yl)-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170504825
(5-ethylthiophen-2-yl)-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 169417631
[2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-[4-(oxolan-3-yl)phenyl]methanone
CID 170505748
1-[3-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one
CID 164688789
[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 169416755
N-[2-[2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl]methanesulfonamide
CID 170510030
(3-methyl-1-benzofuran-2-yl)-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 169411722

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCCCCN1CCC(=O)N1CCc2oc(C3CCOC3)nc2C1.
What is the InChIKey of 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?
The InChIKey is URCBCYMKXXHSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c23-17-4-2-1-3-8-21(17)10-6-18(24)22-9-5-16-15(12-22)20-19(26-16)14-7-11-25-13-14/h14H,1-13H2.
What are the key properties of 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?
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 has a molecular weight of 361.44 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170506752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).