4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1-oxo-1λ6-thia-2-azacyclohexa-1,3,5-trien-1-amine

C22H20ClFN4O2S — CID 166553350

IUPAC4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1-oxo-1λ6-thia-2-azacyclohexa-1,3,5-trien-1-amine
SMILESNS1(=O)=NC=C(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)C=C1
InChIInChI=1S/C22H20ClFN4O2S/c23-20-11-19(28-5-3-16-9-18(24)1-2-21(16)28)10-17-14-27(6-7-30-22(17)20)13-15-4-8-31(25,29)26-12-15/h1-5,8-12H,6-7,13-14H2,(H2,25,26,29)
InChIKeyIFOKQGMBEWEJND-UHFFFAOYSA-N
MW458.95 g/mol
LogP4.37
Rot. Bonds3

About 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1-oxo-1λ6-thia-2-azacyclohexa-1,3,5-trien-1-amine

4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1-oxo-1λ6-thia-2-azacyclohexa-1,3,5-trien-1-amine (PubChem CID 166553350) has the molecular formula C22H20ClFN4O2S and a molecular weight of 458.95 g/mol. Its IUPAC name is 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1-oxo-1λ6-thia-2-azacyclohexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1-oxo-1λ6-thia-2-azacyclohexa-1,3,5-trien-1-amine
PubChem CID166553350
Molecular FormulaC22H20ClFN4O2S
Molecular Weight458.95 g/mol
Exact Mass458.10
IUPAC Name4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1-oxo-1λ6-thia-2-azacyclohexa-1,3,5-trien-1-amine
SMILESNS1(=O)=NC=C(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)C=C1
InChIInChI=1S/C22H20ClFN4O2S/c23-20-11-19(28-5-3-16-9-18(24)1-2-21(16)28)10-17-14-27(6-7-30-22(17)20)13-15-4-8-31(25,29)26-12-15/h1-5,8-12H,6-7,13-14H2,(H2,25,26,29)
InChIKeyIFOKQGMBEWEJND-UHFFFAOYSA-N
XLogP4.37
TPSA72.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1-oxo-1λ6-thia-2-azacyclohexa-1,3,5-trien-1-amine with MolForge

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Launch Full Analysis

Related Compounds

[4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-pyridinyl]methanamine
CID 166553358
5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylpyridazin-3-one
CID 171833462
4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridin-2-amine
CID 166553239
[4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-pyridinyl]methanol
CID 166552859
9-chloro-7-(5-fluoroindol-1-yl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553397
2-[5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]acetonitrile
CID 166552977
5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyrimidin-2-one
CID 166553052
methyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate
CID 166553243
4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 166553109
4-[[9-chloro-7-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one
CID 166553218
9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553034
9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553202

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]-1-oxo-1λ6-thia-2-azacyclohexa-1,3,5-trien-1-amine?
The IUPAC name of 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1-oxo-1λ6-thia-2-azacyclohexa-1,3,5-trien-1-amine (CID 166553350) is 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1-oxo-1λ6-thia-2-azacyclohexa-1,3,5-trien-1-amine.
What is the SMILES notation for 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1-oxo-1λ6-thia-2-azacyclohexa-1,3,5-trien-1-amine?
The canonical SMILES for 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1-oxo-1λ6-thia-2-azacyclohexa-1,3,5-trien-1-amine is NS1(=O)=NC=C(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)C=C1.
What is the InChIKey of 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1-oxo-1λ6-thia-2-azacyclohexa-1,3,5-trien-1-amine?
The InChIKey is IFOKQGMBEWEJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2S/c23-20-11-19(28-5-3-16-9-18(24)1-2-21(16)28)10-17-14-27(6-7-30-22(17)20)13-15-4-8-31(25,29)26-12-15/h1-5,8-12H,6-7,13-14H2,(H2,25,26,29).
What are the key properties of 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1-oxo-1λ6-thia-2-azacyclohexa-1,3,5-trien-1-amine?
4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1-oxo-1λ6-thia-2-azacyclohexa-1,3,5-trien-1-amine has a molecular weight of 458.95 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-1-oxo-1λ6-thia-2-azacyclohexa-1,3,5-trien-1-amine is sourced from PubChem (CID 166553350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).