N-benzyl-8-bromo-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

C18H15BrN4O — CID 11303620

IUPACN-benzyl-8-bromo-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESBrc1ccc2c(c1)CNc1c(NCc3ccccc3)ncnc1O2
InChIInChI=1S/C18H15BrN4O/c19-14-6-7-15-13(8-14)10-20-16-17(22-11-23-18(16)24-15)21-9-12-4-2-1-3-5-12/h1-8,11,20H,9-10H2,(H,21,22,23)
InChIKeyIKNBLPJKSTZMSC-UHFFFAOYSA-N
MW383.25 g/mol
LogP4.57
Rot. Bonds3

About N-benzyl-8-bromo-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

N-benzyl-8-bromo-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 11303620) has the molecular formula C18H15BrN4O and a molecular weight of 383.25 g/mol. Its IUPAC name is N-benzyl-8-bromo-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound NameN-benzyl-8-bromo-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID11303620
Molecular FormulaC18H15BrN4O
Molecular Weight383.25 g/mol
Exact Mass382.04
IUPAC NameN-benzyl-8-bromo-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESBrc1ccc2c(c1)CNc1c(NCc3ccccc3)ncnc1O2
InChIInChI=1S/C18H15BrN4O/c19-14-6-7-15-13(8-14)10-20-16-17(22-11-23-18(16)24-15)21-9-12-4-2-1-3-5-12/h1-8,11,20H,9-10H2,(H,21,22,23)
InChIKeyIKNBLPJKSTZMSC-UHFFFAOYSA-N
XLogP4.57
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-bromo-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of N-benzyl-8-bromo-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 11303620) is N-benzyl-8-bromo-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for N-benzyl-8-bromo-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for N-benzyl-8-bromo-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is Brc1ccc2c(c1)CNc1c(NCc3ccccc3)ncnc1O2.
What is the InChIKey of N-benzyl-8-bromo-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is IKNBLPJKSTZMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O/c19-14-6-7-15-13(8-14)10-20-16-17(22-11-23-18(16)24-15)21-9-12-4-2-1-3-5-12/h1-8,11,20H,9-10H2,(H,21,22,23).
What are the key properties of N-benzyl-8-bromo-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
N-benzyl-8-bromo-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 383.25 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-bromo-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 11303620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).