N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

C17H13BrN4O — CID 11291617

IUPACN-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESBrc1cccc(Nc2ncnc3c2NCc2ccccc2O3)c1
InChIInChI=1S/C17H13BrN4O/c18-12-5-3-6-13(8-12)22-16-15-17(21-10-20-16)23-14-7-2-1-4-11(14)9-19-15/h1-8,10,19H,9H2,(H,20,21,22)
InChIKeyWPYSHFFDOUQSGB-UHFFFAOYSA-N
MW369.22 g/mol
LogP4.70
Rot. Bonds2

About N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 11291617) has the molecular formula C17H13BrN4O and a molecular weight of 369.22 g/mol. Its IUPAC name is N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID11291617
Molecular FormulaC17H13BrN4O
Molecular Weight369.22 g/mol
Exact Mass368.03
IUPAC NameN-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESBrc1cccc(Nc2ncnc3c2NCc2ccccc2O3)c1
InChIInChI=1S/C17H13BrN4O/c18-12-5-3-6-13(8-12)22-16-15-17(21-10-20-16)23-14-7-2-1-4-11(14)9-19-15/h1-8,10,19H,9H2,(H,20,21,22)
InChIKeyWPYSHFFDOUQSGB-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 N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 11291617) is N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is Brc1cccc(Nc2ncnc3c2NCc2ccccc2O3)c1.
What is the InChIKey of N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is WPYSHFFDOUQSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O/c18-12-5-3-6-13(8-12)22-16-15-17(21-10-20-16)23-14-7-2-1-4-11(14)9-19-15/h1-8,10,19H,9H2,(H,20,21,22).
What are the key properties of N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
N-(3-bromophenyl)-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 N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 11291617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).