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

C17H13FN4O — CID 11197585

IUPAC8-fluoro-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESFc1ccc2c(c1)CNc1c(Nc3ccccc3)ncnc1O2
InChIInChI=1S/C17H13FN4O/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)
InChIKeySLZBIOGVOZLGMW-UHFFFAOYSA-N
MW308.32 g/mol
LogP4.08
Rot. Bonds2

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

8-fluoro-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 11197585) has the molecular formula C17H13FN4O and a molecular weight of 308.32 g/mol. Its IUPAC name is 8-fluoro-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound Name8-fluoro-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID11197585
Molecular FormulaC17H13FN4O
Molecular Weight308.32 g/mol
Exact Mass308.11
IUPAC Name8-fluoro-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESFc1ccc2c(c1)CNc1c(Nc3ccccc3)ncnc1O2
InChIInChI=1S/C17H13FN4O/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)
InChIKeySLZBIOGVOZLGMW-UHFFFAOYSA-N
XLogP4.08
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-fluoro-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of 8-fluoro-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 11197585) is 8-fluoro-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for 8-fluoro-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for 8-fluoro-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is Fc1ccc2c(c1)CNc1c(Nc3ccccc3)ncnc1O2.
What is the InChIKey of 8-fluoro-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is SLZBIOGVOZLGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O/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-fluoro-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
8-fluoro-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 308.32 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 11197585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).