N-[(5aR)-4-methyl-1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl]hexanamide

C15H22N2O4 — CID 162941988

IUPACN-[(5aR)-4-methyl-1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl]hexanamide
SMILESCCCCCC(=O)NC1=C(C)C(=O)[C@H]2CCCN2C(=O)O1
InChIInChI=1S/C15H22N2O4/c1-3-4-5-8-12(18)16-14-10(2)13(19)11-7-6-9-17(11)15(20)21-14/h11H,3-9H2,1-2H3,(H,16,18)/t11-/m1/s1
InChIKeyHYEVDZKGOGYNFE-LLVKDONJSA-N
MW294.35 g/mol
LogP2.10
Rot. Bonds5

About N-[(5aR)-4-methyl-1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl]hexanamide

N-[(5aR)-4-methyl-1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl]hexanamide (PubChem CID 162941988) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-[(5aR)-4-methyl-1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl]hexanamide.

Molecular Properties

Compound NameN-[(5aR)-4-methyl-1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl]hexanamide
PubChem CID162941988
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC NameN-[(5aR)-4-methyl-1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl]hexanamide
SMILESCCCCCC(=O)NC1=C(C)C(=O)[C@H]2CCCN2C(=O)O1
InChIInChI=1S/C15H22N2O4/c1-3-4-5-8-12(18)16-14-10(2)13(19)11-7-6-9-17(11)15(20)21-14/h11H,3-9H2,1-2H3,(H,16,18)/t11-/m1/s1
InChIKeyHYEVDZKGOGYNFE-LLVKDONJSA-N
XLogP2.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(8S)-2-decanoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one
CID 139591487
N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]heptanamide
CID 139915367
N-[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide
CID 14619504
N-[(3S)-2,6-dioxooxan-3-yl]tetradecanamide
CID 87395765
N-[2,3,5,6-tetramethyl-4-(undecanoylamino)phenyl]undecanamide
CID 100965559
2-hexyl-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944085
N-[(3R)-2-oxooxolan-3-yl]tetradecanamide
CID 98125839
N-[(3S)-2-oxooxolan-3-yl]heptadecanamide
CID 68865340
N-[5-amino-2-[(2R)-2-methylpiperidin-1-yl]phenyl]hexanamide
CID 100803137
N-[2-(decanoylamino)-3,4,5,6-tetramethylphenyl]decanamide
CID 101068768
N-(4-methylpiperazin-1-yl)dodecanamide
CID 3590549
N-[2-(dodecanoylamino)cyclohexyl]dodecanamide
CID 10299379

Frequently Asked Questions

What is the IUPAC name of N-[(5aR)-4-methyl-1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl]hexanamide?
The IUPAC name of N-[(5aR)-4-methyl-1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl]hexanamide (CID 162941988) is N-[(5aR)-4-methyl-1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl]hexanamide.
What is the SMILES notation for N-[(5aR)-4-methyl-1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl]hexanamide?
The canonical SMILES for N-[(5aR)-4-methyl-1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl]hexanamide is CCCCCC(=O)NC1=C(C)C(=O)[C@H]2CCCN2C(=O)O1.
What is the InChIKey of N-[(5aR)-4-methyl-1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl]hexanamide?
The InChIKey is HYEVDZKGOGYNFE-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-4-5-8-12(18)16-14-10(2)13(19)11-7-6-9-17(11)15(20)21-14/h11H,3-9H2,1-2H3,(H,16,18)/t11-/m1/s1.
What are the key properties of N-[(5aR)-4-methyl-1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl]hexanamide?
N-[(5aR)-4-methyl-1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl]hexanamide has a molecular weight of 294.35 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5aR)-4-methyl-1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl]hexanamide is sourced from PubChem (CID 162941988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).