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

C20H16ClFN4 — CID 13225518

IUPAC9-chloro-7-(2-fluorophenyl)-N,N-dimethyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine
SMILESCN(C)c1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C20H16ClFN4/c1-26(2)20-24-11-12-10-23-19(15-5-3-4-6-17(15)22)16-9-13(21)7-8-14(16)18(12)25-20/h3-9,11H,10H2,1-2H3
InChIKeyFXBGWQBBFOHQAR-UHFFFAOYSA-N
MW366.83 g/mol
LogP4.35
Rot. Bonds2

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

9-chloro-7-(2-fluorophenyl)-N,N-dimethyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine (PubChem CID 13225518) has the molecular formula C20H16ClFN4 and a molecular weight of 366.83 g/mol. Its IUPAC name is 9-chloro-7-(2-fluorophenyl)-N,N-dimethyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine.

Molecular Properties

Compound Name9-chloro-7-(2-fluorophenyl)-N,N-dimethyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine
PubChem CID13225518
Molecular FormulaC20H16ClFN4
Molecular Weight366.83 g/mol
Exact Mass366.10
IUPAC Name9-chloro-7-(2-fluorophenyl)-N,N-dimethyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine
SMILESCN(C)c1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C20H16ClFN4/c1-26(2)20-24-11-12-10-23-19(15-5-3-4-6-17(15)22)16-9-13(21)7-8-14(16)18(12)25-20/h3-9,11H,10H2,1-2H3
InChIKeyFXBGWQBBFOHQAR-UHFFFAOYSA-N
XLogP4.35
TPSA41.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-fluorophenyl)-N,N-dimethyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The IUPAC name of 9-chloro-7-(2-fluorophenyl)-N,N-dimethyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine (CID 13225518) is 9-chloro-7-(2-fluorophenyl)-N,N-dimethyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine.
What is the SMILES notation for 9-chloro-7-(2-fluorophenyl)-N,N-dimethyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The canonical SMILES for 9-chloro-7-(2-fluorophenyl)-N,N-dimethyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine is CN(C)c1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of 9-chloro-7-(2-fluorophenyl)-N,N-dimethyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The InChIKey is FXBGWQBBFOHQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4/c1-26(2)20-24-11-12-10-23-19(15-5-3-4-6-17(15)22)16-9-13(21)7-8-14(16)18(12)25-20/h3-9,11H,10H2,1-2H3.
What are the key properties of 9-chloro-7-(2-fluorophenyl)-N,N-dimethyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
9-chloro-7-(2-fluorophenyl)-N,N-dimethyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine has a molecular weight of 366.83 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(2-fluorophenyl)-N,N-dimethyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine is sourced from PubChem (CID 13225518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).