(2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone

C17H19BrFN3O4S — CID 41362911

IUPAC(2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cc(F)ccc2Br)CC1
InChIInChI=1S/C17H19BrFN3O4S/c1-11-16(12(2)26-20-11)27(24,25)22-7-3-6-21(8-9-22)17(23)14-10-13(19)4-5-15(14)18/h4-5,10H,3,6-9H2,1-2H3
InChIKeyDTGOSXQGNVYWQE-UHFFFAOYSA-N
MW460.33 g/mol
LogP2.73
Rot. Bonds3

About (2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone

(2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone (PubChem CID 41362911) has the molecular formula C17H19BrFN3O4S and a molecular weight of 460.33 g/mol. Its IUPAC name is (2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
PubChem CID41362911
Molecular FormulaC17H19BrFN3O4S
Molecular Weight460.33 g/mol
Exact Mass459.03
IUPAC Name(2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cc(F)ccc2Br)CC1
InChIInChI=1S/C17H19BrFN3O4S/c1-11-16(12(2)26-20-11)27(24,25)22-7-3-6-21(8-9-22)17(23)14-10-13(19)4-5-15(14)18/h4-5,10H,3,6-9H2,1-2H3
InChIKeyDTGOSXQGNVYWQE-UHFFFAOYSA-N
XLogP2.73
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-difluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9150819
(3-bromo-2-hydroxy-5-methylphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 55928835
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 108569871
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046598
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 27364713
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(thiadiazol-5-yl)methanone
CID 128936423
(4-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119697352
(2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
CID 17481067
(5-chloro-2-hydroxyphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 18119578
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-ethylfuran-2-yl)methanone
CID 46404584
(2-bromo-5-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 24709222
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55451854

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone (CID 41362911) is (2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone is Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cc(F)ccc2Br)CC1.
What is the InChIKey of (2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is DTGOSXQGNVYWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN3O4S/c1-11-16(12(2)26-20-11)27(24,25)22-7-3-6-21(8-9-22)17(23)14-10-13(19)4-5-15(14)18/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of (2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone?
(2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 460.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 41362911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).