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

C15H21BrN2O — CID 103752661

IUPAC(2-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2cccnc2Br)CC1
InChIInChI=1S/C15H21BrN2O/c1-2-5-12-6-4-10-18(11-8-12)15(19)13-7-3-9-17-14(13)16/h3,7,9,12H,2,4-6,8,10-11H2,1H3
InChIKeyCJQMJFGQJJDPJC-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.89
Rot. Bonds3

About (2-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone

(2-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone (PubChem CID 103752661) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone
PubChem CID103752661
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name(2-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2cccnc2Br)CC1
InChIInChI=1S/C15H21BrN2O/c1-2-5-12-6-4-10-18(11-8-12)15(19)13-7-3-9-17-14(13)16/h3,7,9,12H,2,4-6,8,10-11H2,1H3
InChIKeyCJQMJFGQJJDPJC-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

(2-bromo-3-pyridinyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103752797
(3-hydroxy-2-pyridinyl)-(4-propylpiperidin-1-yl)methanone
CID 62205969
N-[1-(2-bromopyridine-3-carbonyl)piperidin-4-yl]propanamide
CID 103754574
(3-amino-2-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 115930560
(6-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone
CID 66464344
1-(2-bromopyridine-3-carbonyl)-N-methylpiperidine-4-carboxamide
CID 103754069
(2-hydroxy-5-methylphenyl)-(4-propylazepan-1-yl)methanone
CID 62079849
(4-propylpiperidin-1-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 62850423
(5-bromofuran-2-yl)-(4-propylazepan-1-yl)methanone
CID 49008152
(2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone
CID 107030651
(2-hydrazinylphenyl)-(4-propylpiperidin-1-yl)methanone
CID 62243173
(2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone
CID 103755522

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone?
The IUPAC name of (2-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone (CID 103752661) is (2-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone.
What is the SMILES notation for (2-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone?
The canonical SMILES for (2-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone is CCCC1CCCN(C(=O)c2cccnc2Br)CC1.
What is the InChIKey of (2-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone?
The InChIKey is CJQMJFGQJJDPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-2-5-12-6-4-10-18(11-8-12)15(19)13-7-3-9-17-14(13)16/h3,7,9,12H,2,4-6,8,10-11H2,1H3.
What are the key properties of (2-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone?
(2-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 (2-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone is sourced from PubChem (CID 103752661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).