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

C17H12BrFN4O — CID 11165103

IUPACN-(3-bromophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESFc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2
InChIInChI=1S/C17H12BrFN4O/c18-11-2-1-3-13(7-11)23-16-15-17(22-9-21-16)24-14-5-4-12(19)6-10(14)8-20-15/h1-7,9,20H,8H2,(H,21,22,23)
InChIKeyXGTMECPFTNLHDK-UHFFFAOYSA-N
MW387.21 g/mol
LogP4.84
Rot. Bonds2

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

N-(3-bromophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 11165103) has the molecular formula C17H12BrFN4O and a molecular weight of 387.21 g/mol. Its IUPAC name is N-(3-bromophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID11165103
Molecular FormulaC17H12BrFN4O
Molecular Weight387.21 g/mol
Exact Mass386.02
IUPAC NameN-(3-bromophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESFc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2
InChIInChI=1S/C17H12BrFN4O/c18-11-2-1-3-13(7-11)23-16-15-17(22-9-21-16)24-14-5-4-12(19)6-10(14)8-20-15/h1-7,9,20H,8H2,(H,21,22,23)
InChIKeyXGTMECPFTNLHDK-UHFFFAOYSA-N
XLogP4.84
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.21
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of N-(3-bromophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 11165103) is N-(3-bromophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is Fc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2.
What is the InChIKey of N-(3-bromophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is XGTMECPFTNLHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN4O/c18-11-2-1-3-13(7-11)23-16-15-17(22-9-21-16)24-14-5-4-12(19)6-10(14)8-20-15/h1-7,9,20H,8H2,(H,21,22,23).
What are the key properties of N-(3-bromophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
N-(3-bromophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 387.21 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 11165103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).