4-[[8-chloro-6-(5-fluoroindol-1-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyridin-2-one

C22H17ClFN3O2 — CID 166553360

IUPAC4-[[8-chloro-6-(5-fluoroindol-1-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyridin-2-one
SMILESO=c1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc32)cc[nH]1
InChIInChI=1S/C22H17ClFN3O2/c23-18-11-17(27-6-4-15-10-16(24)1-2-19(15)27)12-20-22(18)29-8-7-26(20)13-14-3-5-25-21(28)9-14/h1-6,9-12H,7-8,13H2,(H,25,28)
InChIKeyATZARBPLCCJMTM-UHFFFAOYSA-N
MW409.85 g/mol
LogP4.51
Rot. Bonds3

About 4-[[8-chloro-6-(5-fluoroindol-1-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyridin-2-one

4-[[8-chloro-6-(5-fluoroindol-1-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyridin-2-one (PubChem CID 166553360) has the molecular formula C22H17ClFN3O2 and a molecular weight of 409.85 g/mol. Its IUPAC name is 4-[[8-chloro-6-(5-fluoroindol-1-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[8-chloro-6-(5-fluoroindol-1-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyridin-2-one
PubChem CID166553360
Molecular FormulaC22H17ClFN3O2
Molecular Weight409.85 g/mol
Exact Mass409.10
IUPAC Name4-[[8-chloro-6-(5-fluoroindol-1-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyridin-2-one
SMILESO=c1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc32)cc[nH]1
InChIInChI=1S/C22H17ClFN3O2/c23-18-11-17(27-6-4-15-10-16(24)1-2-19(15)27)12-20-22(18)29-8-7-26(20)13-14-3-5-25-21(28)9-14/h1-6,9-12H,7-8,13H2,(H,25,28)
InChIKeyATZARBPLCCJMTM-UHFFFAOYSA-N
XLogP4.51
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[8-chloro-6-(5-fluoroindol-1-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyridin-2-one with MolForge

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Related Compounds

4-((9-chloro-7-(5-fluoro-1H-indol-1-yl)-2,3-dihydrobenzo(f)(1,4)oxazepin-4(5H)-yl)methyl)pyridin-2(1H)-one
CID 56927669
4-[[(3R)-9-chloro-7-(5-fluoroindol-1-yl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one
CID 122180297
N-(8-chloro-4-methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610295
2-(2-chlorophenoxy)-N-(8-methoxyquinolin-5-yl)acetamide
CID 26823050
4-[(9-chloro-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyridin-2-one
CID 162403813
2-(2-chloro-4-fluorophenoxy)-N-(3-indol-1-ylpropyl)acetamide
CID 9120019
4-[4-[3-(2-chloro-4-fluorophenoxy)propyl]piperazin-1-yl]-1H-indole
CID 10200256
4-[4-[4-(2,6-dichloro-4-fluorophenoxy)butyl]piperazin-1-yl]-1H-indole
CID 10224982
6-N-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-methyl-1,3-oxazolidin-2-yl]quinoline-4,6-diamine
CID 67425944
N-[2-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]oxyethyl]-4-(dimethylamino)but-2-enamide
CID 71070999
4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]piperidin-2-one
CID 76460608
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-iodoquinolin-4-amine
CID 141326187

Frequently Asked Questions

What is the IUPAC name of 4-[[8-chloro-6-(5-fluoroindol-1-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyridin-2-one?
The IUPAC name of 4-[[8-chloro-6-(5-fluoroindol-1-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyridin-2-one (CID 166553360) is 4-[[8-chloro-6-(5-fluoroindol-1-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[[8-chloro-6-(5-fluoroindol-1-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyridin-2-one?
The canonical SMILES for 4-[[8-chloro-6-(5-fluoroindol-1-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyridin-2-one is O=c1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc32)cc[nH]1.
What is the InChIKey of 4-[[8-chloro-6-(5-fluoroindol-1-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyridin-2-one?
The InChIKey is ATZARBPLCCJMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2/c23-18-11-17(27-6-4-15-10-16(24)1-2-19(15)27)12-20-22(18)29-8-7-26(20)13-14-3-5-25-21(28)9-14/h1-6,9-12H,7-8,13H2,(H,25,28).
What are the key properties of 4-[[8-chloro-6-(5-fluoroindol-1-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyridin-2-one?
4-[[8-chloro-6-(5-fluoroindol-1-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyridin-2-one has a molecular weight of 409.85 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-chloro-6-(5-fluoroindol-1-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 166553360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).