N-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N',N'-dimethylpropane-1,3-diamine

C23H23ClFN5 — CID 13225519

IUPACN-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C23H23ClFN5/c1-30(2)11-5-10-26-23-28-14-15-13-27-22(18-6-3-4-7-20(18)25)19-12-16(24)8-9-17(19)21(15)29-23/h3-4,6-9,12,14H,5,10-11,13H2,1-2H3,(H,26,28,29)
InChIKeyNQTZVSXZOCJJSF-UHFFFAOYSA-N
MW423.92 g/mol
LogP4.65
Rot. Bonds6

About N-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N',N'-dimethylpropane-1,3-diamine

N-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 13225519) has the molecular formula C23H23ClFN5 and a molecular weight of 423.92 g/mol. Its IUPAC name is N-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID13225519
Molecular FormulaC23H23ClFN5
Molecular Weight423.92 g/mol
Exact Mass423.16
IUPAC NameN-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C23H23ClFN5/c1-30(2)11-5-10-26-23-28-14-15-13-27-22(18-6-3-4-7-20(18)25)19-12-16(24)8-9-17(19)21(15)29-23/h3-4,6-9,12,14H,5,10-11,13H2,1-2H3,(H,26,28,29)
InChIKeyNQTZVSXZOCJJSF-UHFFFAOYSA-N
XLogP4.65
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N',N'-dimethylpropane-1,3-diamine (CID 13225519) is N-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of N-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is NQTZVSXZOCJJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5/c1-30(2)11-5-10-26-23-28-14-15-13-27-22(18-6-3-4-7-20(18)25)19-12-16(24)8-9-17(19)21(15)29-23/h3-4,6-9,12,14H,5,10-11,13H2,1-2H3,(H,26,28,29).
What are the key properties of N-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 423.92 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 13225519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).