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

C17H12BrFN4O — CID 11406554

IUPAC8-bromo-N-(3-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESFc1cccc(Nc2ncnc3c2NCc2cc(Br)ccc2O3)c1
InChIInChI=1S/C17H12BrFN4O/c18-11-4-5-14-10(6-11)8-20-15-16(21-9-22-17(15)24-14)23-13-3-1-2-12(19)7-13/h1-7,9,20H,8H2,(H,21,22,23)
InChIKeyJNGUTMFNEIEKQV-UHFFFAOYSA-N
MW387.21 g/mol
LogP4.84
Rot. Bonds2

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

8-bromo-N-(3-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 11406554) has the molecular formula C17H12BrFN4O and a molecular weight of 387.21 g/mol. Its IUPAC name is 8-bromo-N-(3-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound Name8-bromo-N-(3-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID11406554
Molecular FormulaC17H12BrFN4O
Molecular Weight387.21 g/mol
Exact Mass386.02
IUPAC Name8-bromo-N-(3-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESFc1cccc(Nc2ncnc3c2NCc2cc(Br)ccc2O3)c1
InChIInChI=1S/C17H12BrFN4O/c18-11-4-5-14-10(6-11)8-20-15-16(21-9-22-17(15)24-14)23-13-3-1-2-12(19)7-13/h1-7,9,20H,8H2,(H,21,22,23)
InChIKeyJNGUTMFNEIEKQV-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 8-bromo-N-(3-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of 8-bromo-N-(3-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 11406554) is 8-bromo-N-(3-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for 8-bromo-N-(3-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for 8-bromo-N-(3-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is Fc1cccc(Nc2ncnc3c2NCc2cc(Br)ccc2O3)c1.
What is the InChIKey of 8-bromo-N-(3-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is JNGUTMFNEIEKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN4O/c18-11-4-5-14-10(6-11)8-20-15-16(21-9-22-17(15)24-14)23-13-3-1-2-12(19)7-13/h1-7,9,20H,8H2,(H,21,22,23).
What are the key properties of 8-bromo-N-(3-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
8-bromo-N-(3-fluorophenyl)-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 8-bromo-N-(3-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 11406554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).