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

C17H12ClFN4O — CID 11484663

IUPACN-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESFc1ccc(Nc2ncnc3c2NCc2ccccc2O3)cc1Cl
InChIInChI=1S/C17H12ClFN4O/c18-12-7-11(5-6-13(12)19)23-16-15-17(22-9-21-16)24-14-4-2-1-3-10(14)8-20-15/h1-7,9,20H,8H2,(H,21,22,23)
InChIKeyMQEVIMGKHUODPP-UHFFFAOYSA-N
MW342.76 g/mol
LogP4.73
Rot. Bonds2

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

N-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 11484663) has the molecular formula C17H12ClFN4O and a molecular weight of 342.76 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID11484663
Molecular FormulaC17H12ClFN4O
Molecular Weight342.76 g/mol
Exact Mass342.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESFc1ccc(Nc2ncnc3c2NCc2ccccc2O3)cc1Cl
InChIInChI=1S/C17H12ClFN4O/c18-12-7-11(5-6-13(12)19)23-16-15-17(22-9-21-16)24-14-4-2-1-3-10(14)8-20-15/h1-7,9,20H,8H2,(H,21,22,23)
InChIKeyMQEVIMGKHUODPP-UHFFFAOYSA-N
XLogP4.73
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
8-bromo-N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11293802
N-(3-chloro-4-fluorophenyl)-9-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 44409263
N-(3-chloro-2-fluorophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 44416635
8-Chloro-4-(4-morpholinyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine
CID 660753
1-(4-Chloropyrimido[4,5-b][1,4]benzoxazepin-8-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11576375
N-(3-chloro-4-fluorophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 16046116
1-(2-Chloro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-8-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 44405868
8-chloro-N-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 44409147

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 11484663) is N-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is Fc1ccc(Nc2ncnc3c2NCc2ccccc2O3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is MQEVIMGKHUODPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O/c18-12-7-11(5-6-13(12)19)23-16-15-17(22-9-21-16)24-14-4-2-1-3-10(14)8-20-15/h1-7,9,20H,8H2,(H,21,22,23).
What are the key properties of N-(3-chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
N-(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 4.73, 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)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 11484663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).