[4-[(5-chloroquinolin-8-yl)methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone

C22H21ClFN3O — CID 78898172

IUPAC[4-[(5-chloroquinolin-8-yl)methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCCN(Cc2ccc(Cl)c3cccnc23)CC1
InChIInChI=1S/C22H21ClFN3O/c23-20-8-7-17(21-19(20)6-2-9-25-21)15-26-10-3-11-27(13-12-26)22(28)16-4-1-5-18(24)14-16/h1-2,4-9,14H,3,10-13,15H2
InChIKeyIDPJZCRZDBEGKR-UHFFFAOYSA-N
MW397.88 g/mol
LogP4.38
Rot. Bonds3

About [4-[(5-chloroquinolin-8-yl)methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone

[4-[(5-chloroquinolin-8-yl)methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone (PubChem CID 78898172) has the molecular formula C22H21ClFN3O and a molecular weight of 397.88 g/mol. Its IUPAC name is [4-[(5-chloroquinolin-8-yl)methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(5-chloroquinolin-8-yl)methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
PubChem CID78898172
Molecular FormulaC22H21ClFN3O
Molecular Weight397.88 g/mol
Exact Mass397.14
IUPAC Name[4-[(5-chloroquinolin-8-yl)methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCCN(Cc2ccc(Cl)c3cccnc23)CC1
InChIInChI=1S/C22H21ClFN3O/c23-20-8-7-17(21-19(20)6-2-9-25-21)15-26-10-3-11-27(13-12-26)22(28)16-4-1-5-18(24)14-16/h1-2,4-9,14H,3,10-13,15H2
InChIKeyIDPJZCRZDBEGKR-UHFFFAOYSA-N
XLogP4.38
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[(5-chloroquinolin-8-yl)methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone with MolForge

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Related Compounds

[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
[4-[2-(2-chlorophenoxy)ethyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 78850557
azetidin-1-yl-(5-chloroquinolin-8-yl)methanone
CID 166196760
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
CID 78860879
2-[1-[(5-chloroquinolin-8-yl)methyl]azepan-4-yl]acetic acid
CID 120953605
[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 764804
5-chloro-8-[(4-cyclopentylpiperazin-1-yl)methyl]quinoline
CID 55852938
(3-fluorophenyl)-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 78880568
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134045304
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloroquinolin-8-yl)methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-[(5-chloroquinolin-8-yl)methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone (CID 78898172) is [4-[(5-chloroquinolin-8-yl)methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-[(5-chloroquinolin-8-yl)methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-[(5-chloroquinolin-8-yl)methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CCCN(Cc2ccc(Cl)c3cccnc23)CC1.
What is the InChIKey of [4-[(5-chloroquinolin-8-yl)methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is IDPJZCRZDBEGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O/c23-20-8-7-17(21-19(20)6-2-9-25-21)15-26-10-3-11-27(13-12-26)22(28)16-4-1-5-18(24)14-16/h1-2,4-9,14H,3,10-13,15H2.
What are the key properties of [4-[(5-chloroquinolin-8-yl)methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone?
[4-[(5-chloroquinolin-8-yl)methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 397.88 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloroquinolin-8-yl)methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 78898172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).