azepan-1-yl-[1-(4-chlorophenyl)cyclopropyl]methanone

C16H20ClNO — CID 60643399

IUPACazepan-1-yl-[1-(4-chlorophenyl)cyclopropyl]methanone
SMILESO=C(N1CCCCCC1)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H20ClNO/c17-14-7-5-13(6-8-14)16(9-10-16)15(19)18-11-3-1-2-4-12-18/h5-8H,1-4,9-12H2
InChIKeyMRLCHBHOHWMMRA-UHFFFAOYSA-N
MW277.79 g/mol
LogP3.77
Rot. Bonds2

About azepan-1-yl-[1-(4-chlorophenyl)cyclopropyl]methanone

azepan-1-yl-[1-(4-chlorophenyl)cyclopropyl]methanone (PubChem CID 60643399) has the molecular formula C16H20ClNO and a molecular weight of 277.79 g/mol. Its IUPAC name is azepan-1-yl-[1-(4-chlorophenyl)cyclopropyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(4-chlorophenyl)cyclopropyl]methanone
PubChem CID60643399
Molecular FormulaC16H20ClNO
Molecular Weight277.79 g/mol
Exact Mass277.12
IUPAC Nameazepan-1-yl-[1-(4-chlorophenyl)cyclopropyl]methanone
SMILESO=C(N1CCCCCC1)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H20ClNO/c17-14-7-5-13(6-8-14)16(9-10-16)15(19)18-11-3-1-2-4-12-18/h5-8H,1-4,9-12H2
InChIKeyMRLCHBHOHWMMRA-UHFFFAOYSA-N
XLogP3.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.79
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(4-chlorophenyl)cyclopropyl]methanone?
The IUPAC name of azepan-1-yl-[1-(4-chlorophenyl)cyclopropyl]methanone (CID 60643399) is azepan-1-yl-[1-(4-chlorophenyl)cyclopropyl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(4-chlorophenyl)cyclopropyl]methanone?
The canonical SMILES for azepan-1-yl-[1-(4-chlorophenyl)cyclopropyl]methanone is O=C(N1CCCCCC1)C1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of azepan-1-yl-[1-(4-chlorophenyl)cyclopropyl]methanone?
The InChIKey is MRLCHBHOHWMMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c17-14-7-5-13(6-8-14)16(9-10-16)15(19)18-11-3-1-2-4-12-18/h5-8H,1-4,9-12H2.
What are the key properties of azepan-1-yl-[1-(4-chlorophenyl)cyclopropyl]methanone?
azepan-1-yl-[1-(4-chlorophenyl)cyclopropyl]methanone has a molecular weight of 277.79 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(4-chlorophenyl)cyclopropyl]methanone is sourced from PubChem (CID 60643399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).