4-[(9-chloro-6-oxo-7-phenyl-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid

C25H17ClN4O3 — CID 59851175

IUPAC4-[(9-chloro-6-oxo-7-phenyl-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2N(c2ccccc2)C(=O)C3)cc1
InChIInChI=1S/C25H17ClN4O3/c26-17-8-11-20-21(13-17)30(19-4-2-1-3-5-19)22(31)12-16-14-27-25(29-23(16)20)28-18-9-6-15(7-10-18)24(32)33/h1-11,13-14H,12H2,(H,32,33)(H,27,28,29)
InChIKeySLNFHWIYCHAKTK-UHFFFAOYSA-N
MW456.89 g/mol
LogP5.46
Rot. Bonds4

About 4-[(9-chloro-6-oxo-7-phenyl-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid

4-[(9-chloro-6-oxo-7-phenyl-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid (PubChem CID 59851175) has the molecular formula C25H17ClN4O3 and a molecular weight of 456.89 g/mol. Its IUPAC name is 4-[(9-chloro-6-oxo-7-phenyl-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(9-chloro-6-oxo-7-phenyl-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid
PubChem CID59851175
Molecular FormulaC25H17ClN4O3
Molecular Weight456.89 g/mol
Exact Mass456.10
IUPAC Name4-[(9-chloro-6-oxo-7-phenyl-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2N(c2ccccc2)C(=O)C3)cc1
InChIInChI=1S/C25H17ClN4O3/c26-17-8-11-20-21(13-17)30(19-4-2-1-3-5-19)22(31)12-16-14-27-25(29-23(16)20)28-18-9-6-15(7-10-18)24(32)33/h1-11,13-14H,12H2,(H,32,33)(H,27,28,29)
InChIKeySLNFHWIYCHAKTK-UHFFFAOYSA-N
XLogP5.46
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.89
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(9-chloro-6-oxo-7-phenyl-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid?
The IUPAC name of 4-[(9-chloro-6-oxo-7-phenyl-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid (CID 59851175) is 4-[(9-chloro-6-oxo-7-phenyl-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(9-chloro-6-oxo-7-phenyl-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[(9-chloro-6-oxo-7-phenyl-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid is O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2N(c2ccccc2)C(=O)C3)cc1.
What is the InChIKey of 4-[(9-chloro-6-oxo-7-phenyl-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid?
The InChIKey is SLNFHWIYCHAKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4O3/c26-17-8-11-20-21(13-17)30(19-4-2-1-3-5-19)22(31)12-16-14-27-25(29-23(16)20)28-18-9-6-15(7-10-18)24(32)33/h1-11,13-14H,12H2,(H,32,33)(H,27,28,29).
What are the key properties of 4-[(9-chloro-6-oxo-7-phenyl-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid?
4-[(9-chloro-6-oxo-7-phenyl-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid has a molecular weight of 456.89 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-chloro-6-oxo-7-phenyl-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid is sourced from PubChem (CID 59851175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).