(3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone

C19H20Cl2N2O2 — CID 31797521

IUPAC(3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)c2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C19H20Cl2N2O2/c1-25-14-8-6-13(7-9-14)16-5-3-2-4-12-23(16)19(24)18-15(20)10-11-17(21)22-18/h6-11,16H,2-5,12H2,1H3/t16-/m0/s1
InChIKeyNUEOFZYIOBAHAH-INIZCTEOSA-N
MW379.29 g/mol
LogP5.15
Rot. Bonds3

About (3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone

(3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone (PubChem CID 31797521) has the molecular formula C19H20Cl2N2O2 and a molecular weight of 379.29 g/mol. Its IUPAC name is (3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
PubChem CID31797521
Molecular FormulaC19H20Cl2N2O2
Molecular Weight379.29 g/mol
Exact Mass378.09
IUPAC Name(3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)c2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C19H20Cl2N2O2/c1-25-14-8-6-13(7-9-14)16-5-3-2-4-12-23(16)19(24)18-15(20)10-11-17(21)22-18/h6-11,16H,2-5,12H2,1H3/t16-/m0/s1
InChIKeyNUEOFZYIOBAHAH-INIZCTEOSA-N
XLogP5.15
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.29
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,6-dichloro-2-pyridinyl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 34608733
(3,6-dichloro-2-pyridinyl)-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 30417532
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 30777913
3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one
CID 75404382
2-(4-methoxyphenyl)piperidine-1-carboxamide
CID 69349219
furan-3-yl-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 51267049
(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 55440342
(2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 112766798
[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(thiadiazol-4-yl)methanone
CID 94645487
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
[2-(4-methoxyphenyl)azepan-1-yl]-(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone
CID 47026608
[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 9462600

Frequently Asked Questions

What is the IUPAC name of (3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone?
The IUPAC name of (3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone (CID 31797521) is (3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone.
What is the SMILES notation for (3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone?
The canonical SMILES for (3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone is COc1ccc([C@@H]2CCCCCN2C(=O)c2nc(Cl)ccc2Cl)cc1.
What is the InChIKey of (3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone?
The InChIKey is NUEOFZYIOBAHAH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20Cl2N2O2/c1-25-14-8-6-13(7-9-14)16-5-3-2-4-12-23(16)19(24)18-15(20)10-11-17(21)22-18/h6-11,16H,2-5,12H2,1H3/t16-/m0/s1.
What are the key properties of (3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone?
(3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone has a molecular weight of 379.29 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone is sourced from PubChem (CID 31797521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).