6-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one

C22H22FN3O3 — CID 78850215

IUPAC6-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(=O)N3CCCN(C(=O)c4ccccc4F)CC3)ccc2N1
InChIInChI=1S/C22H22FN3O3/c23-18-5-2-1-4-17(18)22(29)26-11-3-10-25(12-13-26)21(28)16-6-8-19-15(14-16)7-9-20(27)24-19/h1-2,4-6,8,14H,3,7,9-13H2,(H,24,27)
InChIKeyFTIQFVKLAZVXEU-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.70
Rot. Bonds2

About 6-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one

6-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 78850215) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 6-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID78850215
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name6-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(=O)N3CCCN(C(=O)c4ccccc4F)CC3)ccc2N1
InChIInChI=1S/C22H22FN3O3/c23-18-5-2-1-4-17(18)22(29)26-11-3-10-25(12-13-26)21(28)16-6-8-19-15(14-16)7-9-20(27)24-19/h1-2,4-6,8,14H,3,7,9-13H2,(H,24,27)
InChIKeyFTIQFVKLAZVXEU-UHFFFAOYSA-N
XLogP2.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 110815253
6-[4-(cyclopentanecarbonyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 110807504
6-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 95475622
6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 13369772
4-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813513
6-(3-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 103605924
6-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 38047191
6-(4-butanoylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 110800015
2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154743572
2-[4-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 31151766
6-(4-hexylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 13195369
6-(pyrrole-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 70502328

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one (CID 78850215) is 6-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(C(=O)N3CCCN(C(=O)c4ccccc4F)CC3)ccc2N1.
What is the InChIKey of 6-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is FTIQFVKLAZVXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c23-18-5-2-1-4-17(18)22(29)26-11-3-10-25(12-13-26)21(28)16-6-8-19-15(14-16)7-9-20(27)24-19/h1-2,4-6,8,14H,3,7,9-13H2,(H,24,27).
What are the key properties of 6-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
6-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 395.43 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 78850215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).