1-[(6-chloro-2-pyridinyl)methyl]-5-propylazepan-2-one

C15H21ClN2O — CID 79240264

IUPAC1-[(6-chloro-2-pyridinyl)methyl]-5-propylazepan-2-one
SMILESCCCC1CCC(=O)N(Cc2cccc(Cl)n2)CC1
InChIInChI=1S/C15H21ClN2O/c1-2-4-12-7-8-15(19)18(10-9-12)11-13-5-3-6-14(16)17-13/h3,5-6,12H,2,4,7-11H2,1H3
InChIKeyNTZQQINSEGJGDC-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.66
Rot. Bonds4

About 1-[(6-chloro-2-pyridinyl)methyl]-5-propylazepan-2-one

1-[(6-chloro-2-pyridinyl)methyl]-5-propylazepan-2-one (PubChem CID 79240264) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 1-[(6-chloro-2-pyridinyl)methyl]-5-propylazepan-2-one.

Molecular Properties

Compound Name1-[(6-chloro-2-pyridinyl)methyl]-5-propylazepan-2-one
PubChem CID79240264
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name1-[(6-chloro-2-pyridinyl)methyl]-5-propylazepan-2-one
SMILESCCCC1CCC(=O)N(Cc2cccc(Cl)n2)CC1
InChIInChI=1S/C15H21ClN2O/c1-2-4-12-7-8-15(19)18(10-9-12)11-13-5-3-6-14(16)17-13/h3,5-6,12H,2,4,7-11H2,1H3
InChIKeyNTZQQINSEGJGDC-UHFFFAOYSA-N
XLogP3.66
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-2-pyridinyl)methyl]-5-propylazepan-2-one?
The IUPAC name of 1-[(6-chloro-2-pyridinyl)methyl]-5-propylazepan-2-one (CID 79240264) is 1-[(6-chloro-2-pyridinyl)methyl]-5-propylazepan-2-one.
What is the SMILES notation for 1-[(6-chloro-2-pyridinyl)methyl]-5-propylazepan-2-one?
The canonical SMILES for 1-[(6-chloro-2-pyridinyl)methyl]-5-propylazepan-2-one is CCCC1CCC(=O)N(Cc2cccc(Cl)n2)CC1.
What is the InChIKey of 1-[(6-chloro-2-pyridinyl)methyl]-5-propylazepan-2-one?
The InChIKey is NTZQQINSEGJGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-2-4-12-7-8-15(19)18(10-9-12)11-13-5-3-6-14(16)17-13/h3,5-6,12H,2,4,7-11H2,1H3.
What are the key properties of 1-[(6-chloro-2-pyridinyl)methyl]-5-propylazepan-2-one?
1-[(6-chloro-2-pyridinyl)methyl]-5-propylazepan-2-one has a molecular weight of 280.80 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-2-pyridinyl)methyl]-5-propylazepan-2-one is sourced from PubChem (CID 79240264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).