1-[2-[3,6-bis(4-chlorophenyl)-2-pyridinyl]ethyl]azepan-2-one

C25H24Cl2N2O — CID 159130997

IUPAC1-[2-[3,6-bis(4-chlorophenyl)-2-pyridinyl]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCc1nc(-c2ccc(Cl)cc2)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C25H24Cl2N2O/c26-20-9-5-18(6-10-20)22-13-14-23(19-7-11-21(27)12-8-19)28-24(22)15-17-29-16-3-1-2-4-25(29)30/h5-14H,1-4,15-17H2
InChIKeyKGWVBAGJVGCYKM-UHFFFAOYSA-N
MW439.39 g/mol
LogP6.67
Rot. Bonds5

About 1-[2-[3,6-bis(4-chlorophenyl)-2-pyridinyl]ethyl]azepan-2-one

1-[2-[3,6-bis(4-chlorophenyl)-2-pyridinyl]ethyl]azepan-2-one (PubChem CID 159130997) has the molecular formula C25H24Cl2N2O and a molecular weight of 439.39 g/mol. Its IUPAC name is 1-[2-[3,6-bis(4-chlorophenyl)-2-pyridinyl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[3,6-bis(4-chlorophenyl)-2-pyridinyl]ethyl]azepan-2-one
PubChem CID159130997
Molecular FormulaC25H24Cl2N2O
Molecular Weight439.39 g/mol
Exact Mass438.13
IUPAC Name1-[2-[3,6-bis(4-chlorophenyl)-2-pyridinyl]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCc1nc(-c2ccc(Cl)cc2)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C25H24Cl2N2O/c26-20-9-5-18(6-10-20)22-13-14-23(19-7-11-21(27)12-8-19)28-24(22)15-17-29-16-3-1-2-4-25(29)30/h5-14H,1-4,15-17H2
InChIKeyKGWVBAGJVGCYKM-UHFFFAOYSA-N
XLogP6.67
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.39
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,6-bis(4-chlorophenyl)-2-pyridinyl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[3,6-bis(4-chlorophenyl)-2-pyridinyl]ethyl]azepan-2-one (CID 159130997) is 1-[2-[3,6-bis(4-chlorophenyl)-2-pyridinyl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[3,6-bis(4-chlorophenyl)-2-pyridinyl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[3,6-bis(4-chlorophenyl)-2-pyridinyl]ethyl]azepan-2-one is O=C1CCCCCN1CCc1nc(-c2ccc(Cl)cc2)ccc1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[3,6-bis(4-chlorophenyl)-2-pyridinyl]ethyl]azepan-2-one?
The InChIKey is KGWVBAGJVGCYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O/c26-20-9-5-18(6-10-20)22-13-14-23(19-7-11-21(27)12-8-19)28-24(22)15-17-29-16-3-1-2-4-25(29)30/h5-14H,1-4,15-17H2.
What are the key properties of 1-[2-[3,6-bis(4-chlorophenyl)-2-pyridinyl]ethyl]azepan-2-one?
1-[2-[3,6-bis(4-chlorophenyl)-2-pyridinyl]ethyl]azepan-2-one has a molecular weight of 439.39 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,6-bis(4-chlorophenyl)-2-pyridinyl]ethyl]azepan-2-one is sourced from PubChem (CID 159130997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).