1-(4-fluorobenzoyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one

C24H21FN4O2S — CID 4571028

IUPAC1-(4-fluorobenzoyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one
SMILESCc1cc2nnc(SC3CCCCN(C(=O)c4ccc(F)cc4)C3=O)n2c2ccccc12
InChIInChI=1S/C24H21FN4O2S/c1-15-14-21-26-27-24(29(21)19-7-3-2-6-18(15)19)32-20-8-4-5-13-28(23(20)31)22(30)16-9-11-17(25)12-10-16/h2-3,6-7,9-12,14,20H,4-5,8,13H2,1H3
InChIKeyRIWDNPWRWRQCDB-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.64
Rot. Bonds3

About 1-(4-fluorobenzoyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one

1-(4-fluorobenzoyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one (PubChem CID 4571028) has the molecular formula C24H21FN4O2S and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-(4-fluorobenzoyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one.

Molecular Properties

Compound Name1-(4-fluorobenzoyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one
PubChem CID4571028
Molecular FormulaC24H21FN4O2S
Molecular Weight448.52 g/mol
Exact Mass448.14
IUPAC Name1-(4-fluorobenzoyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one
SMILESCc1cc2nnc(SC3CCCCN(C(=O)c4ccc(F)cc4)C3=O)n2c2ccccc12
InChIInChI=1S/C24H21FN4O2S/c1-15-14-21-26-27-24(29(21)19-7-3-2-6-18(15)19)32-20-8-4-5-13-28(23(20)31)22(30)16-9-11-17(25)12-10-16/h2-3,6-7,9-12,14,20H,4-5,8,13H2,1H3
InChIKeyRIWDNPWRWRQCDB-UHFFFAOYSA-N
XLogP4.64
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorobenzoyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one?
The IUPAC name of 1-(4-fluorobenzoyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one (CID 4571028) is 1-(4-fluorobenzoyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one.
What is the SMILES notation for 1-(4-fluorobenzoyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one?
The canonical SMILES for 1-(4-fluorobenzoyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one is Cc1cc2nnc(SC3CCCCN(C(=O)c4ccc(F)cc4)C3=O)n2c2ccccc12.
What is the InChIKey of 1-(4-fluorobenzoyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one?
The InChIKey is RIWDNPWRWRQCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2S/c1-15-14-21-26-27-24(29(21)19-7-3-2-6-18(15)19)32-20-8-4-5-13-28(23(20)31)22(30)16-9-11-17(25)12-10-16/h2-3,6-7,9-12,14,20H,4-5,8,13H2,1H3.
What are the key properties of 1-(4-fluorobenzoyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one?
1-(4-fluorobenzoyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one has a molecular weight of 448.52 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorobenzoyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one is sourced from PubChem (CID 4571028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).