N-phenylpyrimido[4,5-b][1,4]benzoxazepin-4-amine

C17H12N4O — CID 658412

IUPACN-phenylpyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESC1=Nc2c(Nc3ccccc3)ncnc2Oc2ccccc21
InChIInChI=1S/C17H12N4O/c1-2-7-13(8-3-1)21-16-15-17(20-11-19-16)22-14-9-5-4-6-12(14)10-18-15/h1-11H,(H,19,20,21)
InChIKeySINOSSINPUUMEM-UHFFFAOYSA-N
MW288.31 g/mol
LogP4.08
Rot. Bonds2

About N-phenylpyrimido[4,5-b][1,4]benzoxazepin-4-amine

N-phenylpyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 658412) has the molecular formula C17H12N4O and a molecular weight of 288.31 g/mol. Its IUPAC name is N-phenylpyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound NameN-phenylpyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID658412
Molecular FormulaC17H12N4O
Molecular Weight288.31 g/mol
Exact Mass288.10
IUPAC NameN-phenylpyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESC1=Nc2c(Nc3ccccc3)ncnc2Oc2ccccc21
InChIInChI=1S/C17H12N4O/c1-2-7-13(8-3-1)21-16-15-17(20-11-19-16)22-14-9-5-4-6-12(14)10-18-15/h1-11H,(H,19,20,21)
InChIKeySINOSSINPUUMEM-UHFFFAOYSA-N
XLogP4.08
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-phenylpyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of N-phenylpyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 658412) is N-phenylpyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for N-phenylpyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for N-phenylpyrimido[4,5-b][1,4]benzoxazepin-4-amine is C1=Nc2c(Nc3ccccc3)ncnc2Oc2ccccc21.
What is the InChIKey of N-phenylpyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is SINOSSINPUUMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O/c1-2-7-13(8-3-1)21-16-15-17(20-11-19-16)22-14-9-5-4-6-12(14)10-18-15/h1-11H,(H,19,20,21).
What are the key properties of N-phenylpyrimido[4,5-b][1,4]benzoxazepin-4-amine?
N-phenylpyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 288.31 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylpyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 658412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).