N-(3-bromophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

C18H15BrN4O2 — CID 11486373

IUPACN-(3-bromophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESCOc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2
InChIInChI=1S/C18H15BrN4O2/c1-24-14-5-6-15-11(7-14)9-20-16-17(21-10-22-18(16)25-15)23-13-4-2-3-12(19)8-13/h2-8,10,20H,9H2,1H3,(H,21,22,23)
InChIKeyUFZYNIZBKBEQKI-UHFFFAOYSA-N
MW399.25 g/mol
LogP4.71
Rot. Bonds3

About N-(3-bromophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

N-(3-bromophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 11486373) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is N-(3-bromophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID11486373
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC NameN-(3-bromophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESCOc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2
InChIInChI=1S/C18H15BrN4O2/c1-24-14-5-6-15-11(7-14)9-20-16-17(21-10-22-18(16)25-15)23-13-4-2-3-12(19)8-13/h2-8,10,20H,9H2,1H3,(H,21,22,23)
InChIKeyUFZYNIZBKBEQKI-UHFFFAOYSA-N
XLogP4.71
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of N-(3-bromophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 11486373) is N-(3-bromophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is COc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2.
What is the InChIKey of N-(3-bromophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is UFZYNIZBKBEQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c1-24-14-5-6-15-11(7-14)9-20-16-17(21-10-22-18(16)25-15)23-13-4-2-3-12(19)8-13/h2-8,10,20H,9H2,1H3,(H,21,22,23).
What are the key properties of N-(3-bromophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
N-(3-bromophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 399.25 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 11486373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).