(2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone

C14H19BrN2O — CID 103755522

IUPAC(2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone
SMILESCCC1CCCCCN1C(=O)c1cccnc1Br
InChIInChI=1S/C14H19BrN2O/c1-2-11-7-4-3-5-10-17(11)14(18)12-8-6-9-16-13(12)15/h6,8-9,11H,2-5,7,10H2,1H3
InChIKeyITWXEJGQRYNDJN-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.64
Rot. Bonds2

About (2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone

(2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone (PubChem CID 103755522) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone
PubChem CID103755522
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name(2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone
SMILESCCC1CCCCCN1C(=O)c1cccnc1Br
InChIInChI=1S/C14H19BrN2O/c1-2-11-7-4-3-5-10-17(11)14(18)12-8-6-9-16-13(12)15/h6,8-9,11H,2-5,7,10H2,1H3
InChIKeyITWXEJGQRYNDJN-UHFFFAOYSA-N
XLogP3.64
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.64
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)-(2-methylazepan-1-yl)methanone
CID 103755413
(2-ethylazepan-1-yl)-(2-hydroxyphenyl)methanone
CID 112692526
(2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone
CID 107982609
[2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 80658457
(2-ethylpiperidin-1-yl)-(8-sulfanylquinolin-5-yl)methanone
CID 157384035
(2-ethylpiperidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107521415
3-[(2S)-2-ethylpiperidine-1-carbonyl]-1-methyl-1,8-naphthyridin-2-one
CID 7619297
[2-(ethylamino)phenyl]-(2-ethylazepan-1-yl)methanone
CID 104690846
(5-bromo-2-chlorophenyl)-(2-ethylazepan-1-yl)methanone
CID 113441714
(2-ethylazepan-1-yl)-(1,2,3,4-tetrahydroquinoxalin-5-yl)methanone
CID 104689965
[2-(bromomethyl)azepan-1-yl]-quinolin-8-ylmethanone
CID 116639426
(2-ethylpyrrolidin-1-yl)-(2-methylphenyl)methanone
CID 110604637

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone?
The IUPAC name of (2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone (CID 103755522) is (2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone.
What is the SMILES notation for (2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone?
The canonical SMILES for (2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone is CCC1CCCCCN1C(=O)c1cccnc1Br.
What is the InChIKey of (2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone?
The InChIKey is ITWXEJGQRYNDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-2-11-7-4-3-5-10-17(11)14(18)12-8-6-9-16-13(12)15/h6,8-9,11H,2-5,7,10H2,1H3.
What are the key properties of (2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone?
(2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone has a molecular weight of 311.22 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone is sourced from PubChem (CID 103755522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).