(6-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone

C15H21BrN2O — CID 66464344

IUPAC(6-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2ccc(Br)nc2)CC1
InChIInChI=1S/C15H21BrN2O/c1-2-4-12-5-3-9-18(10-8-12)15(19)13-6-7-14(16)17-11-13/h6-7,11-12H,2-5,8-10H2,1H3
InChIKeyZRECQAHDFTYLMB-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.89
Rot. Bonds3

About (6-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone

(6-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone (PubChem CID 66464344) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is (6-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone.

Molecular Properties

Compound Name(6-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone
PubChem CID66464344
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name(6-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2ccc(Br)nc2)CC1
InChIInChI=1S/C15H21BrN2O/c1-2-4-12-5-3-9-18(10-8-12)15(19)13-6-7-14(16)17-11-13/h6-7,11-12H,2-5,8-10H2,1H3
InChIKeyZRECQAHDFTYLMB-UHFFFAOYSA-N
XLogP3.89
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.89
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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Related Compounds

(5-hydroxy-3-pyridinyl)-(4-propylazepan-1-yl)methanone
CID 63930804
(6-bromo-3-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 66462671
(6-bromo-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 66462579
(3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone
CID 62078417
(2-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone
CID 103752661
(3-bromo-5-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 107952466
2-[1-(6-bromopyridine-3-carbonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198667
6-(4-propylazepane-1-carbonyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 49065313
(6-bromo-3-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79041393
(3-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 142181487
(3,5-dibromophenyl)-(4-propylpiperidin-1-yl)methanone
CID 107980414
(5-bromofuran-2-yl)-(4-propylazepan-1-yl)methanone
CID 49008152

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone?
The IUPAC name of (6-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone (CID 66464344) is (6-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone.
What is the SMILES notation for (6-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone?
The canonical SMILES for (6-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone is CCCC1CCCN(C(=O)c2ccc(Br)nc2)CC1.
What is the InChIKey of (6-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone?
The InChIKey is ZRECQAHDFTYLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-2-4-12-5-3-9-18(10-8-12)15(19)13-6-7-14(16)17-11-13/h6-7,11-12H,2-5,8-10H2,1H3.
What are the key properties of (6-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone?
(6-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone has a molecular weight of 325.25 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone is sourced from PubChem (CID 66464344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).