4-amino-6-[1-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C21H15F3N6O3 — CID 138752710

IUPAC4-amino-6-[1-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3cccc(OC(F)(F)F)c3)c1)CCO2
InChIInChI=1S/C21H15F3N6O3/c22-21(23,24)33-15-3-1-2-13(9-15)29-5-4-12-8-14(10-26-18(12)29)30-6-7-32-19-16(20(30)31)17(25)27-11-28-19/h1-5,8-11H,6-7H2,(H2,25,27,28)
InChIKeyZRKOYFKSQCPPNH-UHFFFAOYSA-N
MW456.38 g/mol
LogP3.34
Rot. Bonds3

About 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[1-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 138752710) has the molecular formula C21H15F3N6O3 and a molecular weight of 456.38 g/mol. Its IUPAC name is 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[1-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID138752710
Molecular FormulaC21H15F3N6O3
Molecular Weight456.38 g/mol
Exact Mass456.12
IUPAC Name4-amino-6-[1-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3cccc(OC(F)(F)F)c3)c1)CCO2
InChIInChI=1S/C21H15F3N6O3/c22-21(23,24)33-15-3-1-2-13(9-15)29-5-4-12-8-14(10-26-18(12)29)30-6-7-32-19-16(20(30)31)17(25)27-11-28-19/h1-5,8-11H,6-7H2,(H2,25,27,28)
InChIKeyZRKOYFKSQCPPNH-UHFFFAOYSA-N
XLogP3.34
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 138752710) is 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Nc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3cccc(OC(F)(F)F)c3)c1)CCO2.
What is the InChIKey of 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is ZRKOYFKSQCPPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O3/c22-21(23,24)33-15-3-1-2-13(9-15)29-5-4-12-8-14(10-26-18(12)29)30-6-7-32-19-16(20(30)31)17(25)27-11-28-19/h1-5,8-11H,6-7H2,(H2,25,27,28).
What are the key properties of 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 456.38 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 138752710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).