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

C23H21ClFN5O — CID 166552867

IUPAC5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylpyrimidin-2-amine
SMILESCNc1ncc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)cn1
InChIInChI=1S/C23H21ClFN5O/c1-26-23-27-11-15(12-28-23)13-29-6-7-31-22-17(14-29)9-19(10-20(22)24)30-5-4-16-8-18(25)2-3-21(16)30/h2-5,8-12H,6-7,13-14H2,1H3,(H,26,27,28)
InChIKeyJQCAQVGUFGEZIL-UHFFFAOYSA-N
MW437.91 g/mol
LogP4.65
Rot. Bonds4

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

5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylpyrimidin-2-amine (PubChem CID 166552867) has the molecular formula C23H21ClFN5O and a molecular weight of 437.91 g/mol. Its IUPAC name is 5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylpyrimidin-2-amine
PubChem CID166552867
Molecular FormulaC23H21ClFN5O
Molecular Weight437.91 g/mol
Exact Mass437.14
IUPAC Name5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylpyrimidin-2-amine
SMILESCNc1ncc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)cn1
InChIInChI=1S/C23H21ClFN5O/c1-26-23-27-11-15(12-28-23)13-29-6-7-31-22-17(14-29)9-19(10-20(22)24)30-5-4-16-8-18(25)2-3-21(16)30/h2-5,8-12H,6-7,13-14H2,1H3,(H,26,27,28)
InChIKeyJQCAQVGUFGEZIL-UHFFFAOYSA-N
XLogP4.65
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Frequently Asked Questions

What is the IUPAC name of 5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylpyrimidin-2-amine?
The IUPAC name of 5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylpyrimidin-2-amine (CID 166552867) is 5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylpyrimidin-2-amine.
What is the SMILES notation for 5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylpyrimidin-2-amine?
The canonical SMILES for 5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylpyrimidin-2-amine is CNc1ncc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)cn1.
What is the InChIKey of 5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylpyrimidin-2-amine?
The InChIKey is JQCAQVGUFGEZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O/c1-26-23-27-11-15(12-28-23)13-29-6-7-31-22-17(14-29)9-19(10-20(22)24)30-5-4-16-8-18(25)2-3-21(16)30/h2-5,8-12H,6-7,13-14H2,1H3,(H,26,27,28).
What are the key properties of 5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylpyrimidin-2-amine?
5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylpyrimidin-2-amine has a molecular weight of 437.91 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 166552867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).