8-(4,4-dimethylcyclohexyl)oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one

C20H28N2O2 — CID 67470994

IUPAC8-(4,4-dimethylcyclohexyl)oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
SMILESCC1(C)CCC(Oc2ccc3c(c2)C(=O)NCC2CNCC32)CC1
InChIInChI=1S/C20H28N2O2/c1-20(2)7-5-14(6-8-20)24-15-3-4-16-17(9-15)19(23)22-11-13-10-21-12-18(13)16/h3-4,9,13-14,18,21H,5-8,10-12H2,1-2H3,(H,22,23)
InChIKeyZFUOFZDLXPKYGH-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.08
Rot. Bonds2

About 8-(4,4-dimethylcyclohexyl)oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one

8-(4,4-dimethylcyclohexyl)oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 67470994) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 8-(4,4-dimethylcyclohexyl)oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name8-(4,4-dimethylcyclohexyl)oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID67470994
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name8-(4,4-dimethylcyclohexyl)oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
SMILESCC1(C)CCC(Oc2ccc3c(c2)C(=O)NCC2CNCC32)CC1
InChIInChI=1S/C20H28N2O2/c1-20(2)7-5-14(6-8-20)24-15-3-4-16-17(9-15)19(23)22-11-13-10-21-12-18(13)16/h3-4,9,13-14,18,21H,5-8,10-12H2,1-2H3,(H,22,23)
InChIKeyZFUOFZDLXPKYGH-UHFFFAOYSA-N
XLogP3.08
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(4,4-dimethylcyclohexyl)oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of 8-(4,4-dimethylcyclohexyl)oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one (CID 67470994) is 8-(4,4-dimethylcyclohexyl)oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for 8-(4,4-dimethylcyclohexyl)oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for 8-(4,4-dimethylcyclohexyl)oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one is CC1(C)CCC(Oc2ccc3c(c2)C(=O)NCC2CNCC32)CC1.
What is the InChIKey of 8-(4,4-dimethylcyclohexyl)oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is ZFUOFZDLXPKYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-20(2)7-5-14(6-8-20)24-15-3-4-16-17(9-15)19(23)22-11-13-10-21-12-18(13)16/h3-4,9,13-14,18,21H,5-8,10-12H2,1-2H3,(H,22,23).
What are the key properties of 8-(4,4-dimethylcyclohexyl)oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
8-(4,4-dimethylcyclohexyl)oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 328.46 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4-dimethylcyclohexyl)oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 67470994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).