methyl 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate

C23H18ClF3N4O3 — CID 59484612

IUPACmethyl 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate
SMILESCOC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
InChIInChI=1S/C23H18ClF3N4O3/c1-33-22(32)13-7-8-28-20-17(9-13)21(30-12-29-20)31-15-5-6-19(18(24)11-15)34-16-4-2-3-14(10-16)23(25,26)27/h2-6,9-12H,7-8H2,1H3,(H2,28,29,30,31)
InChIKeySVZZZOQIVCYFKH-UHFFFAOYSA-N
MW490.87 g/mol
LogP6.06
Rot. Bonds5

About methyl 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate

methyl 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate (PubChem CID 59484612) has the molecular formula C23H18ClF3N4O3 and a molecular weight of 490.87 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate
PubChem CID59484612
Molecular FormulaC23H18ClF3N4O3
Molecular Weight490.87 g/mol
Exact Mass490.10
IUPAC Namemethyl 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate
SMILESCOC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
InChIInChI=1S/C23H18ClF3N4O3/c1-33-22(32)13-7-8-28-20-17(9-13)21(30-12-29-20)31-15-5-6-19(18(24)11-15)34-16-4-2-3-14(10-16)23(25,26)27/h2-6,9-12H,7-8H2,1H3,(H2,28,29,30,31)
InChIKeySVZZZOQIVCYFKH-UHFFFAOYSA-N
XLogP6.06
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.87
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate?
The IUPAC name of methyl 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate (CID 59484612) is methyl 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate.
What is the SMILES notation for methyl 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate?
The canonical SMILES for methyl 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate is COC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1.
What is the InChIKey of methyl 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate?
The InChIKey is SVZZZOQIVCYFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O3/c1-33-22(32)13-7-8-28-20-17(9-13)21(30-12-29-20)31-15-5-6-19(18(24)11-15)34-16-4-2-3-14(10-16)23(25,26)27/h2-6,9-12H,7-8H2,1H3,(H2,28,29,30,31).
What are the key properties of methyl 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate?
methyl 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate has a molecular weight of 490.87 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate is sourced from PubChem (CID 59484612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).