azepan-1-yl-(3-chloro-1-adamantyl)methanone

C17H26ClNO — CID 4571359

IUPACazepan-1-yl-(3-chloro-1-adamantyl)methanone
SMILESO=C(N1CCCCCC1)C12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C17H26ClNO/c18-17-10-13-7-14(11-17)9-16(8-13,12-17)15(20)19-5-3-1-2-4-6-19/h13-14H,1-12H2
InChIKeyPMEODTOCJKYXTB-UHFFFAOYSA-N
MW295.85 g/mol
LogP3.97
Rot. Bonds1

About azepan-1-yl-(3-chloro-1-adamantyl)methanone

azepan-1-yl-(3-chloro-1-adamantyl)methanone (PubChem CID 4571359) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is azepan-1-yl-(3-chloro-1-adamantyl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(3-chloro-1-adamantyl)methanone
PubChem CID4571359
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Nameazepan-1-yl-(3-chloro-1-adamantyl)methanone
SMILESO=C(N1CCCCCC1)C12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C17H26ClNO/c18-17-10-13-7-14(11-17)9-16(8-13,12-17)15(20)19-5-3-1-2-4-6-19/h13-14H,1-12H2
InChIKeyPMEODTOCJKYXTB-UHFFFAOYSA-N
XLogP3.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(3-chloro-1-adamantyl)methanone?
The IUPAC name of azepan-1-yl-(3-chloro-1-adamantyl)methanone (CID 4571359) is azepan-1-yl-(3-chloro-1-adamantyl)methanone.
What is the SMILES notation for azepan-1-yl-(3-chloro-1-adamantyl)methanone?
The canonical SMILES for azepan-1-yl-(3-chloro-1-adamantyl)methanone is O=C(N1CCCCCC1)C12CC3CC(CC(Cl)(C3)C1)C2.
What is the InChIKey of azepan-1-yl-(3-chloro-1-adamantyl)methanone?
The InChIKey is PMEODTOCJKYXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c18-17-10-13-7-14(11-17)9-16(8-13,12-17)15(20)19-5-3-1-2-4-6-19/h13-14H,1-12H2.
What are the key properties of azepan-1-yl-(3-chloro-1-adamantyl)methanone?
azepan-1-yl-(3-chloro-1-adamantyl)methanone has a molecular weight of 295.85 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(3-chloro-1-adamantyl)methanone is sourced from PubChem (CID 4571359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).