1,4-diazepan-1-yl-(6-fluoroquinolin-2-yl)methanone

C15H16FN3O — CID 110464458

IUPAC1,4-diazepan-1-yl-(6-fluoroquinolin-2-yl)methanone
SMILESO=C(c1ccc2cc(F)ccc2n1)N1CCCNCC1
InChIInChI=1S/C15H16FN3O/c16-12-3-5-13-11(10-12)2-4-14(18-13)15(20)19-8-1-6-17-7-9-19/h2-5,10,17H,1,6-9H2
InChIKeyOOCSHKHXXZEQFQ-UHFFFAOYSA-N
MW273.31 g/mol
LogP1.81
Rot. Bonds1

About 1,4-diazepan-1-yl-(6-fluoroquinolin-2-yl)methanone

1,4-diazepan-1-yl-(6-fluoroquinolin-2-yl)methanone (PubChem CID 110464458) has the molecular formula C15H16FN3O and a molecular weight of 273.31 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(6-fluoroquinolin-2-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(6-fluoroquinolin-2-yl)methanone
PubChem CID110464458
Molecular FormulaC15H16FN3O
Molecular Weight273.31 g/mol
Exact Mass273.13
IUPAC Name1,4-diazepan-1-yl-(6-fluoroquinolin-2-yl)methanone
SMILESO=C(c1ccc2cc(F)ccc2n1)N1CCCNCC1
InChIInChI=1S/C15H16FN3O/c16-12-3-5-13-11(10-12)2-4-14(18-13)15(20)19-8-1-6-17-7-9-19/h2-5,10,17H,1,6-9H2
InChIKeyOOCSHKHXXZEQFQ-UHFFFAOYSA-N
XLogP1.81
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6-hydroxyquinolin-2-yl)-piperazin-1-ylmethanone
CID 150186981
(6-fluoroquinolin-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 110464452
(6-fluoroquinolin-2-yl)-(3-methylpiperidin-1-yl)methanone
CID 110464455
[6-(5-fluoropyrimidin-2-yl)oxyquinolin-2-yl]-piperazin-1-ylmethanone
CID 118273484
6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
CID 61402777
(2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone
CID 43535352
(4-fluorophenyl)-[4-(quinoline-2-carbonyl)piperazin-1-yl]methanone
CID 38388017
piperazin-1-yl-[6-[6-(trifluoromethyl)pyridazin-3-yl]oxyquinolin-2-yl]methanone
CID 118273611
[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-(1,4-diazepan-1-yl)methanone
CID 58874677
pyrrolidine;pyrrolidin-1-yl-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
CID 159673625
1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone
CID 119415116
(7-fluoroquinolin-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 110485391

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(6-fluoroquinolin-2-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(6-fluoroquinolin-2-yl)methanone (CID 110464458) is 1,4-diazepan-1-yl-(6-fluoroquinolin-2-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(6-fluoroquinolin-2-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(6-fluoroquinolin-2-yl)methanone is O=C(c1ccc2cc(F)ccc2n1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(6-fluoroquinolin-2-yl)methanone?
The InChIKey is OOCSHKHXXZEQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O/c16-12-3-5-13-11(10-12)2-4-14(18-13)15(20)19-8-1-6-17-7-9-19/h2-5,10,17H,1,6-9H2.
What are the key properties of 1,4-diazepan-1-yl-(6-fluoroquinolin-2-yl)methanone?
1,4-diazepan-1-yl-(6-fluoroquinolin-2-yl)methanone has a molecular weight of 273.31 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(6-fluoroquinolin-2-yl)methanone is sourced from PubChem (CID 110464458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).