2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]acetic acid

C20H13ClFN3O2 — CID 13225523

IUPAC2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]acetic acid
SMILESO=C(O)Cc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C20H13ClFN3O2/c21-12-5-6-13-15(7-12)20(14-3-1-2-4-16(14)22)24-10-11-9-23-17(8-18(26)27)25-19(11)13/h1-7,9H,8,10H2,(H,26,27)
InChIKeyDCWHYZCVSDAFKH-UHFFFAOYSA-N
MW381.79 g/mol
LogP3.91
Rot. Bonds3

About 2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]acetic acid

2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]acetic acid (PubChem CID 13225523) has the molecular formula C20H13ClFN3O2 and a molecular weight of 381.79 g/mol. Its IUPAC name is 2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]acetic acid
PubChem CID13225523
Molecular FormulaC20H13ClFN3O2
Molecular Weight381.79 g/mol
Exact Mass381.07
IUPAC Name2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]acetic acid
SMILESO=C(O)Cc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C20H13ClFN3O2/c21-12-5-6-13-15(7-12)20(14-3-1-2-4-16(14)22)24-10-11-9-23-17(8-18(26)27)25-19(11)13/h1-7,9H,8,10H2,(H,26,27)
InChIKeyDCWHYZCVSDAFKH-UHFFFAOYSA-N
XLogP3.91
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.79
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]acetic acid?
The IUPAC name of 2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]acetic acid (CID 13225523) is 2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]acetic acid?
The canonical SMILES for 2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]acetic acid is O=C(O)Cc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of 2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]acetic acid?
The InChIKey is DCWHYZCVSDAFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O2/c21-12-5-6-13-15(7-12)20(14-3-1-2-4-16(14)22)24-10-11-9-23-17(8-18(26)27)25-19(11)13/h1-7,9H,8,10H2,(H,26,27).
What are the key properties of 2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]acetic acid?
2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]acetic acid has a molecular weight of 381.79 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]acetic acid is sourced from PubChem (CID 13225523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).