4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one

C23H19ClFN3O2 — CID 56927669

IUPAC4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one
SMILESO=c1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)cc[nH]1
InChIInChI=1S/C23H19ClFN3O2/c24-20-12-19(28-6-4-16-10-18(25)1-2-21(16)28)11-17-14-27(7-8-30-23(17)20)13-15-3-5-26-22(29)9-15/h1-6,9-12H,7-8,13-14H2,(H,26,29)
InChIKeyJCMBXRJQNVPHIQ-UHFFFAOYSA-N
MW423.88 g/mol
LogP4.51
Rot. Bonds3

About 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one

4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one (PubChem CID 56927669) has the molecular formula C23H19ClFN3O2 and a molecular weight of 423.88 g/mol. Its IUPAC name is 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one
PubChem CID56927669
Molecular FormulaC23H19ClFN3O2
Molecular Weight423.88 g/mol
Exact Mass423.11
IUPAC Name4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one
SMILESO=c1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)cc[nH]1
InChIInChI=1S/C23H19ClFN3O2/c24-20-12-19(28-6-4-16-10-18(25)1-2-21(16)28)11-17-14-27(7-8-30-23(17)20)13-15-3-5-26-22(29)9-15/h1-6,9-12H,7-8,13-14H2,(H,26,29)
InChIKeyJCMBXRJQNVPHIQ-UHFFFAOYSA-N
XLogP4.51
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one with MolForge

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Related Compounds

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
US8722896, (+/-)-2-Methyl-3-(N-methyl-indol-7-ylmethylamino)-N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)-N-isobutylpropanamide
CID 58080514
US8722896, (+/-)-2-Methyl-3-(N-methyl-indol-4-ylmethylamino)-N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)-N-isobutylpropanamide
CID 58080596
N-(2-(7-chloro-3-oxo-2,3-dihydrobenzo[f][1,4]oxazepin-4(5H)-yl)ethyl)-2-(1H-indol-1-yl)acetamide
CID 91632322
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
2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(diethylamino)ethyl]indol-5-yl]acetamide
CID 9912442
1-[2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxyethyl]-N-methylpiperidine-4-carboxamide
CID 19065936
4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]piperidin-2-one
CID 76460608
2-[1-[2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxyethyl]piperidin-4-yl]-N-methylacetamide
CID 139726876
9-chloro-7-(5-fluoroindol-1-yl)-4-prop-2-ynyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 166552843
ethyl 2-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate
CID 166552845

Frequently Asked Questions

What is the IUPAC name of 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one?
The IUPAC name of 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one (CID 56927669) is 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one?
The canonical SMILES for 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one is O=c1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)cc[nH]1.
What is the InChIKey of 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one?
The InChIKey is JCMBXRJQNVPHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O2/c24-20-12-19(28-6-4-16-10-18(25)1-2-21(16)28)11-17-14-27(7-8-30-23(17)20)13-15-3-5-26-22(29)9-15/h1-6,9-12H,7-8,13-14H2,(H,26,29).
What are the key properties of 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one?
4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one has a molecular weight of 423.88 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-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 56927669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).