6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

C16H26N4O2 — CID 23554749

IUPAC6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCCN1CCCC(CN2CCc3ncoc3C(NC)C2=O)C1
InChIInChI=1S/C16H26N4O2/c1-3-19-7-4-5-12(9-19)10-20-8-6-13-15(22-11-18-13)14(17-2)16(20)21/h11-12,14,17H,3-10H2,1-2H3
InChIKeyOYQMDXKXQWVUTI-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.05
Rot. Bonds4

About 6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554749) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554749
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCCN1CCCC(CN2CCc3ncoc3C(NC)C2=O)C1
InChIInChI=1S/C16H26N4O2/c1-3-19-7-4-5-12(9-19)10-20-8-6-13-15(22-11-18-13)14(17-2)16(20)21/h11-12,14,17H,3-10H2,1-2H3
InChIKeyOYQMDXKXQWVUTI-UHFFFAOYSA-N
XLogP1.05
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554749) is 6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CCN1CCCC(CN2CCc3ncoc3C(NC)C2=O)C1.
What is the InChIKey of 6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is OYQMDXKXQWVUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-3-19-7-4-5-12(9-19)10-20-8-6-13-15(22-11-18-13)14(17-2)16(20)21/h11-12,14,17H,3-10H2,1-2H3.
What are the key properties of 6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 306.41 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).