1-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

C19H23ClFN3O — CID 133355092

IUPAC1-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(c2ccc3c(Cl)ccnc3c2F)CC1
InChIInChI=1S/C19H23ClFN3O/c1-19(2,3)18(25)24-10-4-9-23(11-12-24)15-6-5-13-14(20)7-8-22-17(13)16(15)21/h5-8H,4,9-12H2,1-3H3
InChIKeyQTZHFEKBMVNHDQ-UHFFFAOYSA-N
MW363.86 g/mol
LogP4.11
Rot. Bonds1

About 1-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

1-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 133355092) has the molecular formula C19H23ClFN3O and a molecular weight of 363.86 g/mol. Its IUPAC name is 1-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID133355092
Molecular FormulaC19H23ClFN3O
Molecular Weight363.86 g/mol
Exact Mass363.15
IUPAC Name1-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(c2ccc3c(Cl)ccnc3c2F)CC1
InChIInChI=1S/C19H23ClFN3O/c1-19(2,3)18(25)24-10-4-9-23(11-12-24)15-6-5-13-14(20)7-8-22-17(13)16(15)21/h5-8H,4,9-12H2,1-3H3
InChIKeyQTZHFEKBMVNHDQ-UHFFFAOYSA-N
XLogP4.11
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.86
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

4-chloro-7-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-8-fluoroquinoline
CID 133304273
1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 143462132
1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133335378
2-(4-chloro-8-fluoroquinolin-7-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305703
2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile
CID 133355102
1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 3165141
4-chloro-2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 133355006
N-[2-(4-chloro-8-fluoroquinolin-7-yl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 133298183
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
1-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 133282780
10-(4-chloro-8-fluoroquinolin-7-yl)-7-oxa-3λ6-thia-10-azaspiro[5.6]dodecane 3,3-dioxide
CID 166278989
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113078675

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (CID 133355092) is 1-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCCN(c2ccc3c(Cl)ccnc3c2F)CC1.
What is the InChIKey of 1-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is QTZHFEKBMVNHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3O/c1-19(2,3)18(25)24-10-4-9-23(11-12-24)15-6-5-13-14(20)7-8-22-17(13)16(15)21/h5-8H,4,9-12H2,1-3H3.
What are the key properties of 1-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 363.86 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 133355092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).