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

C17H12ClFN4O — CID 91260155

IUPAC6-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESNc1ncnc2c1NC(c1ccc(F)c(Cl)c1)c1ccccc1O2
InChIInChI=1S/C17H12ClFN4O/c18-11-7-9(5-6-12(11)19)14-10-3-1-2-4-13(10)24-17-15(23-14)16(20)21-8-22-17/h1-8,14,23H,(H2,20,21,22)
InChIKeyIQFGFSLEMBLQOL-UHFFFAOYSA-N
MW342.76 g/mol
LogP4.16
Rot. Bonds1

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

6-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 91260155) has the molecular formula C17H12ClFN4O and a molecular weight of 342.76 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID91260155
Molecular FormulaC17H12ClFN4O
Molecular Weight342.76 g/mol
Exact Mass342.07
IUPAC Name6-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESNc1ncnc2c1NC(c1ccc(F)c(Cl)c1)c1ccccc1O2
InChIInChI=1S/C17H12ClFN4O/c18-11-7-9(5-6-12(11)19)14-10-3-1-2-4-13(10)24-17-15(23-14)16(20)21-8-22-17/h1-8,14,23H,(H2,20,21,22)
InChIKeyIQFGFSLEMBLQOL-UHFFFAOYSA-N
XLogP4.16
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine with MolForge

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Related Compounds

N-phenylpyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 658412
N-benzylpyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 659753
N-(3-chloro-4-fluorophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11210620
N-(3-chloro-4-fluorophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11234126
N-(3-chloro-4-fluorophenyl)-9-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 44409263
8-Chloro-4-piperidin-1-ylpyrimido[4,5-b][1,4]benzoxazepine
CID 659539
8-Chloro-4-(4-morpholinyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine
CID 660753
8-chloro-N-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 44409147
8-Chloro-4-(4-morpholinyl)pyrimido[4,5-b][1,4]benzoxazepine
CID 658248
N-(3-bromophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11165103
(8-Fluoro-10,11-dihydro-5-oxa-2,4,11-triaza-dibenzo[a,d]cyclohepten-1-yl)-phenyl-amine
CID 11197585
Benzyl-(8-fluoro-10,11-dihydro-5-oxa-2,4,11-triaza-dibenzo[a,d]cyclohepten-1-yl)-amine
CID 11232492

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 91260155) is 6-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is Nc1ncnc2c1NC(c1ccc(F)c(Cl)c1)c1ccccc1O2.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is IQFGFSLEMBLQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O/c18-11-7-9(5-6-12(11)19)14-10-3-1-2-4-13(10)24-17-15(23-14)16(20)21-8-22-17/h1-8,14,23H,(H2,20,21,22).
What are the key properties of 6-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
6-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 342.76 g/mol, XLogP of 4.16, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 91260155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).