1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(1-methoxycyclobutyl)ethanone

C19H35N3O3 — CID 131684150

IUPAC1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(1-methoxycyclobutyl)ethanone
SMILESCOC1(CC(=O)N2CCC3OCCN(CCN(C)C)C3CC2)CCC1
InChIInChI=1S/C19H35N3O3/c1-20(2)11-12-21-13-14-25-17-6-10-22(9-5-16(17)21)18(23)15-19(24-3)7-4-8-19/h16-17H,4-15H2,1-3H3
InChIKeyDUMVYTAXPSTUAU-UHFFFAOYSA-N
MW353.51 g/mol
LogP1.20
Rot. Bonds6

About 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(1-methoxycyclobutyl)ethanone

1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(1-methoxycyclobutyl)ethanone (PubChem CID 131684150) has the molecular formula C19H35N3O3 and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(1-methoxycyclobutyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(1-methoxycyclobutyl)ethanone
PubChem CID131684150
Molecular FormulaC19H35N3O3
Molecular Weight353.51 g/mol
Exact Mass353.27
IUPAC Name1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(1-methoxycyclobutyl)ethanone
SMILESCOC1(CC(=O)N2CCC3OCCN(CCN(C)C)C3CC2)CCC1
InChIInChI=1S/C19H35N3O3/c1-20(2)11-12-21-13-14-25-17-6-10-22(9-5-16(17)21)18(23)15-19(24-3)7-4-8-19/h16-17H,4-15H2,1-3H3
InChIKeyDUMVYTAXPSTUAU-UHFFFAOYSA-N
XLogP1.20
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(1-methoxycyclobutyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(1-methoxycyclobutyl)ethanone?
The IUPAC name of 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(1-methoxycyclobutyl)ethanone (CID 131684150) is 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(1-methoxycyclobutyl)ethanone.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(1-methoxycyclobutyl)ethanone?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(1-methoxycyclobutyl)ethanone is COC1(CC(=O)N2CCC3OCCN(CCN(C)C)C3CC2)CCC1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(1-methoxycyclobutyl)ethanone?
The InChIKey is DUMVYTAXPSTUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O3/c1-20(2)11-12-21-13-14-25-17-6-10-22(9-5-16(17)21)18(23)15-19(24-3)7-4-8-19/h16-17H,4-15H2,1-3H3.
What are the key properties of 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(1-methoxycyclobutyl)ethanone?
1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(1-methoxycyclobutyl)ethanone has a molecular weight of 353.51 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(1-methoxycyclobutyl)ethanone is sourced from PubChem (CID 131684150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).