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

C17H13BrN4O — CID 11245620

IUPAC8-bromo-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESBrc1ccc2c(c1)CNc1c(Nc3ccccc3)ncnc1O2
InChIInChI=1S/C17H13BrN4O/c18-12-6-7-14-11(8-12)9-19-15-16(20-10-21-17(15)23-14)22-13-4-2-1-3-5-13/h1-8,10,19H,9H2,(H,20,21,22)
InChIKeyHSRXRBPVKROIEI-UHFFFAOYSA-N
MW369.22 g/mol
LogP4.70
Rot. Bonds2

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

8-bromo-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 11245620) has the molecular formula C17H13BrN4O and a molecular weight of 369.22 g/mol. Its IUPAC name is 8-bromo-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound Name8-bromo-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID11245620
Molecular FormulaC17H13BrN4O
Molecular Weight369.22 g/mol
Exact Mass368.03
IUPAC Name8-bromo-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESBrc1ccc2c(c1)CNc1c(Nc3ccccc3)ncnc1O2
InChIInChI=1S/C17H13BrN4O/c18-12-6-7-14-11(8-12)9-19-15-16(20-10-21-17(15)23-14)22-13-4-2-1-3-5-13/h1-8,10,19H,9H2,(H,20,21,22)
InChIKeyHSRXRBPVKROIEI-UHFFFAOYSA-N
XLogP4.70
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of 8-bromo-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 11245620) is 8-bromo-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for 8-bromo-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for 8-bromo-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is Brc1ccc2c(c1)CNc1c(Nc3ccccc3)ncnc1O2.
What is the InChIKey of 8-bromo-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is HSRXRBPVKROIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O/c18-12-6-7-14-11(8-12)9-19-15-16(20-10-21-17(15)23-14)22-13-4-2-1-3-5-13/h1-8,10,19H,9H2,(H,20,21,22).
What are the key properties of 8-bromo-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
8-bromo-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 369.22 g/mol, XLogP of 4.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 11245620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).