(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

C19H32N2O2 — CID 131689595

IUPAC(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
SMILESCC(C)N1CCOC2CN(C(=O)C3(C)CC=CCC3)CCC2C1
InChIInChI=1S/C19H32N2O2/c1-15(2)20-11-12-23-17-14-21(10-7-16(17)13-20)18(22)19(3)8-5-4-6-9-19/h4-5,15-17H,6-14H2,1-3H3
InChIKeyIWJBYZZEHNSPCO-UHFFFAOYSA-N
MW320.48 g/mol
LogP2.69
Rot. Bonds2

About (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

(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 (PubChem CID 131689595) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131689595
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC Name(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
SMILESCC(C)N1CCOC2CN(C(=O)C3(C)CC=CCC3)CCC2C1
InChIInChI=1S/C19H32N2O2/c1-15(2)20-11-12-23-17-14-21(10-7-16(17)13-20)18(22)19(3)8-5-4-6-9-19/h4-5,15-17H,6-14H2,1-3H3
InChIKeyIWJBYZZEHNSPCO-UHFFFAOYSA-N
XLogP2.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
2-[(2S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone
CID 131681931
[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 131687182
[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 131685836
(5aR,9aR)-8-benzylsulfonyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 125259680
[8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 155870817
5-(cyclopropylmethyl)-2-(1-methylcyclohex-3-ene-1-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131683041
(5aR,9aR)-4-propan-2-yl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 125182074
N-cyclobutyl-3-(1-methylcyclohex-3-ene-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155870524
(3-methyl-1-bicyclo[1.1.1]pentanyl)-[4-(1-propan-2-ylazetidin-3-yl)piperidin-1-yl]methanone
CID 177087652
(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 134166324
4-[[(3S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
CID 131686124

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)N1CCOC2CN(C(=O)C3(C)CC=CCC3)CCC2C1.
What is the InChIKey of (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?
The InChIKey is IWJBYZZEHNSPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2/c1-15(2)20-11-12-23-17-14-21(10-7-16(17)13-20)18(22)19(3)8-5-4-6-9-19/h4-5,15-17H,6-14H2,1-3H3.
What are the key properties of (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?
(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 has a molecular weight of 320.48 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131689595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).