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

C18H14N4O — CID 659753

IUPACN-benzylpyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESC1=Nc2c(NCc3ccccc3)ncnc2Oc2ccccc21
InChIInChI=1S/C18H14N4O/c1-2-6-13(7-3-1)10-20-17-16-18(22-12-21-17)23-15-9-5-4-8-14(15)11-19-16/h1-9,11-12H,10H2,(H,20,21,22)
InChIKeyKFKMEUNGWSASTR-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.94
Rot. Bonds3

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

N-benzylpyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 659753) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is N-benzylpyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound NameN-benzylpyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID659753
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC NameN-benzylpyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESC1=Nc2c(NCc3ccccc3)ncnc2Oc2ccccc21
InChIInChI=1S/C18H14N4O/c1-2-6-13(7-3-1)10-20-17-16-18(22-12-21-17)23-15-9-5-4-8-14(15)11-19-16/h1-9,11-12H,10H2,(H,20,21,22)
InChIKeyKFKMEUNGWSASTR-UHFFFAOYSA-N
XLogP3.94
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzylpyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of N-benzylpyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 659753) is N-benzylpyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for N-benzylpyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for N-benzylpyrimido[4,5-b][1,4]benzoxazepin-4-amine is C1=Nc2c(NCc3ccccc3)ncnc2Oc2ccccc21.
What is the InChIKey of N-benzylpyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is KFKMEUNGWSASTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O/c1-2-6-13(7-3-1)10-20-17-16-18(22-12-21-17)23-15-9-5-4-8-14(15)11-19-16/h1-9,11-12H,10H2,(H,20,21,22).
What are the key properties of N-benzylpyrimido[4,5-b][1,4]benzoxazepin-4-amine?
N-benzylpyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 302.34 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylpyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 659753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).