[4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone

C24H35N3O2 — CID 58940770

IUPAC[4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCN(c2ccc3c(c2)CCN(C2CCC2)CC3)CC1
InChIInChI=1S/C24H35N3O2/c28-24(20-8-16-29-17-9-20)27-14-12-26(13-15-27)23-5-4-19-6-10-25(22-2-1-3-22)11-7-21(19)18-23/h4-5,18,20,22H,1-3,6-17H2
InChIKeyYBQTUPNYQMBMDZ-UHFFFAOYSA-N
MW397.56 g/mol
LogP2.71
Rot. Bonds3

About [4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone

[4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone (PubChem CID 58940770) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is [4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone
PubChem CID58940770
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name[4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCN(c2ccc3c(c2)CCN(C2CCC2)CC3)CC1
InChIInChI=1S/C24H35N3O2/c28-24(20-8-16-29-17-9-20)27-14-12-26(13-15-27)23-5-4-19-6-10-25(22-2-1-3-22)11-7-21(19)18-23/h4-5,18,20,22H,1-3,6-17H2
InChIKeyYBQTUPNYQMBMDZ-UHFFFAOYSA-N
XLogP2.71
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone (CID 58940770) is [4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CCN(c2ccc3c(c2)CCN(C2CCC2)CC3)CC1.
What is the InChIKey of [4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is YBQTUPNYQMBMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2/c28-24(20-8-16-29-17-9-20)27-14-12-26(13-15-27)23-5-4-19-6-10-25(22-2-1-3-22)11-7-21(19)18-23/h4-5,18,20,22H,1-3,6-17H2.
What are the key properties of [4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone?
[4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 397.56 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 58940770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).