9-chloro-7-(2-fluorophenyl)-N-methyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine

C19H14ClFN4 — CID 13225517

IUPAC9-chloro-7-(2-fluorophenyl)-N-methyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine
SMILESCNc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C19H14ClFN4/c1-22-19-24-10-11-9-23-18(14-4-2-3-5-16(14)21)15-8-12(20)6-7-13(15)17(11)25-19/h2-8,10H,9H2,1H3,(H,22,24,25)
InChIKeySMZPEZFCUDBVTA-UHFFFAOYSA-N
MW352.80 g/mol
LogP4.33
Rot. Bonds2

About 9-chloro-7-(2-fluorophenyl)-N-methyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine

9-chloro-7-(2-fluorophenyl)-N-methyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine (PubChem CID 13225517) has the molecular formula C19H14ClFN4 and a molecular weight of 352.80 g/mol. Its IUPAC name is 9-chloro-7-(2-fluorophenyl)-N-methyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine.

Molecular Properties

Compound Name9-chloro-7-(2-fluorophenyl)-N-methyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine
PubChem CID13225517
Molecular FormulaC19H14ClFN4
Molecular Weight352.80 g/mol
Exact Mass352.09
IUPAC Name9-chloro-7-(2-fluorophenyl)-N-methyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine
SMILESCNc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C19H14ClFN4/c1-22-19-24-10-11-9-23-18(14-4-2-3-5-16(14)21)15-8-12(20)6-7-13(15)17(11)25-19/h2-8,10H,9H2,1H3,(H,22,24,25)
InChIKeySMZPEZFCUDBVTA-UHFFFAOYSA-N
XLogP4.33
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-fluorophenyl)-N-methyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The IUPAC name of 9-chloro-7-(2-fluorophenyl)-N-methyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine (CID 13225517) is 9-chloro-7-(2-fluorophenyl)-N-methyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine.
What is the SMILES notation for 9-chloro-7-(2-fluorophenyl)-N-methyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The canonical SMILES for 9-chloro-7-(2-fluorophenyl)-N-methyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine is CNc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of 9-chloro-7-(2-fluorophenyl)-N-methyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The InChIKey is SMZPEZFCUDBVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4/c1-22-19-24-10-11-9-23-18(14-4-2-3-5-16(14)21)15-8-12(20)6-7-13(15)17(11)25-19/h2-8,10H,9H2,1H3,(H,22,24,25).
What are the key properties of 9-chloro-7-(2-fluorophenyl)-N-methyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
9-chloro-7-(2-fluorophenyl)-N-methyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine has a molecular weight of 352.80 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(2-fluorophenyl)-N-methyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine is sourced from PubChem (CID 13225517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).