(5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone

C18H20ClFN2O — CID 51726529

IUPAC(5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
SMILESCn1cccc1[C@H]1CCCCCN1C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C18H20ClFN2O/c1-21-10-5-7-16(21)17-6-3-2-4-11-22(17)18(23)14-12-13(19)8-9-15(14)20/h5,7-10,12,17H,2-4,6,11H2,1H3/t17-/m1/s1
InChIKeyRSYXGYQOPHTBRH-QGZVFWFLSA-N
MW334.82 g/mol
LogP4.58
Rot. Bonds2

About (5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone

(5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone (PubChem CID 51726529) has the molecular formula C18H20ClFN2O and a molecular weight of 334.82 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
PubChem CID51726529
Molecular FormulaC18H20ClFN2O
Molecular Weight334.82 g/mol
Exact Mass334.12
IUPAC Name(5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
SMILESCn1cccc1[C@H]1CCCCCN1C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C18H20ClFN2O/c1-21-10-5-7-16(21)17-6-3-2-4-11-22(17)18(23)14-12-13(19)8-9-15(14)20/h5,7-10,12,17H,2-4,6,11H2,1H3/t17-/m1/s1
InChIKeyRSYXGYQOPHTBRH-QGZVFWFLSA-N
XLogP4.58
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.82
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 112810410
cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79540783
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24685164
(5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one
CID 95134113
(2,6-dimethylquinolin-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 24685120
(3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 99697978
[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 51727015
(5-cyclopropyl-1,2-oxazol-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 24685159
(5-chloro-2-fluorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 61146717
(5-chloro-2-fluorophenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 47028453
methyl 1-(5-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 51076036

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
The IUPAC name of (5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone (CID 51726529) is (5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
The canonical SMILES for (5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone is Cn1cccc1[C@H]1CCCCCN1C(=O)c1cc(Cl)ccc1F.
What is the InChIKey of (5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
The InChIKey is RSYXGYQOPHTBRH-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20ClFN2O/c1-21-10-5-7-16(21)17-6-3-2-4-11-22(17)18(23)14-12-13(19)8-9-15(14)20/h5,7-10,12,17H,2-4,6,11H2,1H3/t17-/m1/s1.
What are the key properties of (5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
(5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone has a molecular weight of 334.82 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone is sourced from PubChem (CID 51726529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).