N-(3-chloro-4-fluorophenyl)-9-methoxy-8-[2-(triazol-1-yl)ethoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

C22H19ClFN7O3 — CID 142993705

IUPACN-(3-chloro-4-fluorophenyl)-9-methoxy-8-[2-(triazol-1-yl)ethoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESCOc1cc2c(cc1OCCn1ccnn1)CNc1c(Nc3ccc(F)c(Cl)c3)ncnc1O2
InChIInChI=1S/C22H19ClFN7O3/c1-32-18-10-17-13(8-19(18)33-7-6-31-5-4-28-30-31)11-25-20-21(26-12-27-22(20)34-17)29-14-2-3-16(24)15(23)9-14/h2-5,8-10,12,25H,6-7,11H2,1H3,(H,26,27,29)
InChIKeyJEBIGRIHFGQBQZ-UHFFFAOYSA-N
MW483.89 g/mol
LogP4.41
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-9-methoxy-8-[2-(triazol-1-yl)ethoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

N-(3-chloro-4-fluorophenyl)-9-methoxy-8-[2-(triazol-1-yl)ethoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 142993705) has the molecular formula C22H19ClFN7O3 and a molecular weight of 483.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-9-methoxy-8-[2-(triazol-1-yl)ethoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-9-methoxy-8-[2-(triazol-1-yl)ethoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID142993705
Molecular FormulaC22H19ClFN7O3
Molecular Weight483.89 g/mol
Exact Mass483.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-9-methoxy-8-[2-(triazol-1-yl)ethoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESCOc1cc2c(cc1OCCn1ccnn1)CNc1c(Nc3ccc(F)c(Cl)c3)ncnc1O2
InChIInChI=1S/C22H19ClFN7O3/c1-32-18-10-17-13(8-19(18)33-7-6-31-5-4-28-30-31)11-25-20-21(26-12-27-22(20)34-17)29-14-2-3-16(24)15(23)9-14/h2-5,8-10,12,25H,6-7,11H2,1H3,(H,26,27,29)
InChIKeyJEBIGRIHFGQBQZ-UHFFFAOYSA-N
XLogP4.41
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.89
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[4-(3-chloro-4-fluoroanilino)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-8-yl]methanol
CID 142993696
N-(2-chloro-5-methylphenyl)-9-methoxy-8-(3-morpholin-4-ylpropoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 142993628
N-(3-bromophenyl)-9-methoxy-8-[(1-methylpiperidin-3-yl)methoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 154264532
N-(3-chloro-4-fluorophenyl)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinazolin-4-amine
CID 129239945
N-(3-chloro-4-fluorophenyl)-7,9-dimethoxypyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11440987
N-(3-chloro-4-fluorophenyl)-6-[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 121362271
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]quinazolin-4-amine
CID 90294712
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
N-(3-bromophenyl)-8-(3-morpholin-4-ylpropoxy)-9-propan-2-yloxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11215240
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-9-methoxy-8-[2-(triazol-1-yl)ethoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-9-methoxy-8-[2-(triazol-1-yl)ethoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 142993705) is N-(3-chloro-4-fluorophenyl)-9-methoxy-8-[2-(triazol-1-yl)ethoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-9-methoxy-8-[2-(triazol-1-yl)ethoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-9-methoxy-8-[2-(triazol-1-yl)ethoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is COc1cc2c(cc1OCCn1ccnn1)CNc1c(Nc3ccc(F)c(Cl)c3)ncnc1O2.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-9-methoxy-8-[2-(triazol-1-yl)ethoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is JEBIGRIHFGQBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN7O3/c1-32-18-10-17-13(8-19(18)33-7-6-31-5-4-28-30-31)11-25-20-21(26-12-27-22(20)34-17)29-14-2-3-16(24)15(23)9-14/h2-5,8-10,12,25H,6-7,11H2,1H3,(H,26,27,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-9-methoxy-8-[2-(triazol-1-yl)ethoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
N-(3-chloro-4-fluorophenyl)-9-methoxy-8-[2-(triazol-1-yl)ethoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 483.89 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-9-methoxy-8-[2-(triazol-1-yl)ethoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 142993705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).