(6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone

C13H17ClN2O — CID 55209897

IUPAC(6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C13H17ClN2O/c1-10-3-2-7-16(8-6-10)13(17)11-4-5-12(14)15-9-11/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyWJJCFFQOPRQEOE-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.00
Rot. Bonds1

About (6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone

(6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone (PubChem CID 55209897) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
PubChem CID55209897
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name(6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C13H17ClN2O/c1-10-3-2-7-16(8-6-10)13(17)11-4-5-12(14)15-9-11/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyWJJCFFQOPRQEOE-UHFFFAOYSA-N
XLogP3.00
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.00
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

(6-chloro-3-pyridinyl)-(3-methylazetidin-1-yl)methanone
CID 162440321
(6-chloro-3-pyridinyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61045525
(6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone
CID 71878080
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
(2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 113228669
(6-chloro-3-pyridinyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 61052707
(5-chloro-6-hydrazinyl-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 55247680
[4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63622830
[(3S)-3-aminopyrrolidin-1-yl]-(6-chloro-3-pyridinyl)methanone
CID 129415328
2-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]acetamide
CID 47290627
2-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]oxyacetic acid
CID 63869549
2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 51257092

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone?
The IUPAC name of (6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone (CID 55209897) is (6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for (6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone?
The canonical SMILES for (6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone is CC1CCCN(C(=O)c2ccc(Cl)nc2)CC1.
What is the InChIKey of (6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone?
The InChIKey is WJJCFFQOPRQEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-10-3-2-7-16(8-6-10)13(17)11-4-5-12(14)15-9-11/h4-5,9-10H,2-3,6-8H2,1H3.
What are the key properties of (6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone?
(6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone has a molecular weight of 252.74 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 55209897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).