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

C17H11ClF2N4O — CID 11210620

IUPACN-(3-chloro-4-fluorophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESFc1ccc2c(c1)CNc1c(Nc3ccc(F)c(Cl)c3)ncnc1O2
InChIInChI=1S/C17H11ClF2N4O/c18-12-6-11(2-3-13(12)20)24-16-15-17(23-8-22-16)25-14-4-1-10(19)5-9(14)7-21-15/h1-6,8,21H,7H2,(H,22,23,24)
InChIKeySBGSTANUSUBCFW-UHFFFAOYSA-N
MW360.75 g/mol
LogP4.87
Rot. Bonds2

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

N-(3-chloro-4-fluorophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 11210620) has the molecular formula C17H11ClF2N4O and a molecular weight of 360.75 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID11210620
Molecular FormulaC17H11ClF2N4O
Molecular Weight360.75 g/mol
Exact Mass360.06
IUPAC NameN-(3-chloro-4-fluorophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESFc1ccc2c(c1)CNc1c(Nc3ccc(F)c(Cl)c3)ncnc1O2
InChIInChI=1S/C17H11ClF2N4O/c18-12-6-11(2-3-13(12)20)24-16-15-17(23-8-22-16)25-14-4-1-10(19)5-9(14)7-21-15/h1-6,8,21H,7H2,(H,22,23,24)
InChIKeySBGSTANUSUBCFW-UHFFFAOYSA-N
XLogP4.87
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3-chloro-4-fluorophenyl)-8-fluoro-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

Related Compounds

CID 658412
CID 658412
CID 659753
CID 659753
CID 11234126
CID 11234126
CID 11293802
CID 11293802
CID 44409263
CID 44409263
CID 44416635
CID 44416635
CID 660753
CID 660753
CID 11576375
CID 11576375
CID 16046116
CID 16046116
CID 44405868
CID 44405868
CID 44409147
CID 44409147
CID 11165103
CID 11165103

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 11210620) is N-(3-chloro-4-fluorophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is Fc1ccc2c(c1)CNc1c(Nc3ccc(F)c(Cl)c3)ncnc1O2.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is SBGSTANUSUBCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N4O/c18-12-6-11(2-3-13(12)20)24-16-15-17(23-8-22-16)25-14-4-1-10(19)5-9(14)7-21-15/h1-6,8,21H,7H2,(H,22,23,24).
What are the key properties of N-(3-chloro-4-fluorophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
N-(3-chloro-4-fluorophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 360.75 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 11210620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).