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

C23H20ClFN4O — CID 166553239

IUPAC4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridin-2-amine
SMILESNc1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)ccn1
InChIInChI=1S/C23H20ClFN4O/c24-20-12-19(29-6-4-16-10-18(25)1-2-21(16)29)11-17-14-28(7-8-30-23(17)20)13-15-3-5-27-22(26)9-15/h1-6,9-12H,7-8,13-14H2,(H2,26,27)
InChIKeyAJXOSLFPDHTKTG-UHFFFAOYSA-N
MW422.89 g/mol
LogP4.79
Rot. Bonds3

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

4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridin-2-amine (PubChem CID 166553239) has the molecular formula C23H20ClFN4O and a molecular weight of 422.89 g/mol. Its IUPAC name is 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridin-2-amine
PubChem CID166553239
Molecular FormulaC23H20ClFN4O
Molecular Weight422.89 g/mol
Exact Mass422.13
IUPAC Name4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridin-2-amine
SMILESNc1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)ccn1
InChIInChI=1S/C23H20ClFN4O/c24-20-12-19(29-6-4-16-10-18(25)1-2-21(16)29)11-17-14-28(7-8-30-23(17)20)13-15-3-5-27-22(26)9-15/h1-6,9-12H,7-8,13-14H2,(H2,26,27)
InChIKeyAJXOSLFPDHTKTG-UHFFFAOYSA-N
XLogP4.79
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 54.79
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]pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
[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
methyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate
CID 166553243
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
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]-1-oxo-1λ6-thia-2-azacyclohexa-1,3,5-trien-1-amine
CID 166553350
9-chloro-4-(furan-3-ylmethyl)-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 167277885
9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553202
5-[[9-chloro-7-(4-fluoro-5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine
CID 171833403
9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553034

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]pyridin-2-amine?
The IUPAC name of 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridin-2-amine (CID 166553239) is 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridin-2-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]pyridin-2-amine?
The canonical SMILES for 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridin-2-amine is Nc1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)ccn1.
What is the InChIKey of 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridin-2-amine?
The InChIKey is AJXOSLFPDHTKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O/c24-20-12-19(29-6-4-16-10-18(25)1-2-21(16)29)11-17-14-28(7-8-30-23(17)20)13-15-3-5-27-22(26)9-15/h1-6,9-12H,7-8,13-14H2,(H2,26,27).
What are the key properties of 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridin-2-amine?
4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridin-2-amine has a molecular weight of 422.89 g/mol, XLogP of 4.79, 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]pyridin-2-amine is sourced from PubChem (CID 166553239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).