2-(1-methoxycyclobutyl)-1-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)ethanone

C18H32N2O3 — CID 131689011

IUPAC2-(1-methoxycyclobutyl)-1-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)ethanone
SMILESCOC1(CC(=O)N2CCC3CN(C(C)C)CCOC3C2)CCC1
InChIInChI=1S/C18H32N2O3/c1-14(2)19-9-10-23-16-13-20(8-5-15(16)12-19)17(21)11-18(22-3)6-4-7-18/h14-16H,4-13H2,1-3H3
InChIKeyHOUBLBRJEFUGRM-UHFFFAOYSA-N
MW324.46 g/mol
LogP1.90
Rot. Bonds4

About 2-(1-methoxycyclobutyl)-1-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)ethanone

2-(1-methoxycyclobutyl)-1-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)ethanone (PubChem CID 131689011) has the molecular formula C18H32N2O3 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2-(1-methoxycyclobutyl)-1-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)ethanone.

Molecular Properties

Compound Name2-(1-methoxycyclobutyl)-1-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)ethanone
PubChem CID131689011
Molecular FormulaC18H32N2O3
Molecular Weight324.46 g/mol
Exact Mass324.24
IUPAC Name2-(1-methoxycyclobutyl)-1-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)ethanone
SMILESCOC1(CC(=O)N2CCC3CN(C(C)C)CCOC3C2)CCC1
InChIInChI=1S/C18H32N2O3/c1-14(2)19-9-10-23-16-13-20(8-5-15(16)12-19)17(21)11-18(22-3)6-4-7-18/h14-16H,4-13H2,1-3H3
InChIKeyHOUBLBRJEFUGRM-UHFFFAOYSA-N
XLogP1.90
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1-methoxycyclobutyl)-1-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)ethanone with MolForge

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Related Compounds

1-(3-aminopyrrolidin-1-yl)-2-(1-methoxycyclobutyl)ethanone
CID 103557253
2-[(2R)-4-[2-(1-methoxycyclobutyl)acetyl]morpholin-2-yl]acetic acid
CID 129414298
1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone
CID 131686854
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
(1-methylcyclohex-3-en-1-yl)-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone
CID 131689595
1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(1-methoxycyclobutyl)ethanone
CID 131684249
1-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-2-(1-methoxycyclobutyl)ethanone
CID 103557359
1-[2-(1-methoxycyclobutyl)acetyl]piperidine-3-sulfonamide
CID 103522077
(4R)-4-[1-[2-(1-methoxycyclobutyl)acetyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one
CID 129345065
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(1-methoxycyclobutyl)ethanone
CID 103520062
1-[2-(1-methoxycyclobutyl)acetyl]azetidine-3-carboxylic acid
CID 103555656
1-(3-amino-3-methylazetidin-1-yl)-2-(1-methoxycyclobutyl)ethanone
CID 103558366

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycyclobutyl)-1-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)ethanone?
The IUPAC name of 2-(1-methoxycyclobutyl)-1-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)ethanone (CID 131689011) is 2-(1-methoxycyclobutyl)-1-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)ethanone.
What is the SMILES notation for 2-(1-methoxycyclobutyl)-1-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)ethanone?
The canonical SMILES for 2-(1-methoxycyclobutyl)-1-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)ethanone is COC1(CC(=O)N2CCC3CN(C(C)C)CCOC3C2)CCC1.
What is the InChIKey of 2-(1-methoxycyclobutyl)-1-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)ethanone?
The InChIKey is HOUBLBRJEFUGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-14(2)19-9-10-23-16-13-20(8-5-15(16)12-19)17(21)11-18(22-3)6-4-7-18/h14-16H,4-13H2,1-3H3.
What are the key properties of 2-(1-methoxycyclobutyl)-1-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)ethanone?
2-(1-methoxycyclobutyl)-1-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)ethanone has a molecular weight of 324.46 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycyclobutyl)-1-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)ethanone is sourced from PubChem (CID 131689011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).