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

C22H19ClFN5O — CID 166552868

IUPAC4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine
SMILESNc1nccc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)n1
InChIInChI=1S/C22H19ClFN5O/c23-19-11-18(29-6-4-14-9-16(24)1-2-20(14)29)10-15-12-28(7-8-30-21(15)19)13-17-3-5-26-22(25)27-17/h1-6,9-11H,7-8,12-13H2,(H2,25,26,27)
InChIKeyXVFNLAUXXMJSTR-UHFFFAOYSA-N
MW423.88 g/mol
LogP4.19
Rot. Bonds3

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

4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine (PubChem CID 166552868) has the molecular formula C22H19ClFN5O 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]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine
PubChem CID166552868
Molecular FormulaC22H19ClFN5O
Molecular Weight423.88 g/mol
Exact Mass423.13
IUPAC Name4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine
SMILESNc1nccc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)n1
InChIInChI=1S/C22H19ClFN5O/c23-19-11-18(29-6-4-14-9-16(24)1-2-20(14)29)10-15-12-28(7-8-30-21(15)19)13-17-3-5-26-22(25)27-17/h1-6,9-11H,7-8,12-13H2,(H2,25,26,27)
InChIKeyXVFNLAUXXMJSTR-UHFFFAOYSA-N
XLogP4.19
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]pyrimidin-2-amine?
The IUPAC name of 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine (CID 166552868) is 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-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]pyrimidin-2-amine?
The canonical SMILES for 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine is Nc1nccc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)n1.
What is the InChIKey of 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine?
The InChIKey is XVFNLAUXXMJSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O/c23-19-11-18(29-6-4-14-9-16(24)1-2-20(14)29)10-15-12-28(7-8-30-21(15)19)13-17-3-5-26-22(25)27-17/h1-6,9-11H,7-8,12-13H2,(H2,25,26,27).
What are the key properties of 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine?
4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine has a molecular weight of 423.88 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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]pyrimidin-2-amine is sourced from PubChem (CID 166552868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).