4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C20H18F3N5O3 — CID 71062922

IUPAC4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCCCn1cc(C(=O)C(F)(F)F)c2cc(N3CCOc4ncnc(N)c4C3=O)ccc21
InChIInChI=1S/C20H18F3N5O3/c1-2-5-27-9-13(16(29)20(21,22)23)12-8-11(3-4-14(12)27)28-6-7-31-18-15(19(28)30)17(24)25-10-26-18/h3-4,8-10H,2,5-7H2,1H3,(H2,24,25,26)
InChIKeySUJQRCGRKOMLOI-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.21
Rot. Bonds4

About 4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 71062922) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is 4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID71062922
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCCCn1cc(C(=O)C(F)(F)F)c2cc(N3CCOc4ncnc(N)c4C3=O)ccc21
InChIInChI=1S/C20H18F3N5O3/c1-2-5-27-9-13(16(29)20(21,22)23)12-8-11(3-4-14(12)27)28-6-7-31-18-15(19(28)30)17(24)25-10-26-18/h3-4,8-10H,2,5-7H2,1H3,(H2,24,25,26)
InChIKeySUJQRCGRKOMLOI-UHFFFAOYSA-N
XLogP3.21
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 71062922) is 4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is CCCn1cc(C(=O)C(F)(F)F)c2cc(N3CCOc4ncnc(N)c4C3=O)ccc21.
What is the InChIKey of 4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is SUJQRCGRKOMLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c1-2-5-27-9-13(16(29)20(21,22)23)12-8-11(3-4-14(12)27)28-6-7-31-18-15(19(28)30)17(24)25-10-26-18/h3-4,8-10H,2,5-7H2,1H3,(H2,24,25,26).
What are the key properties of 4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 433.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 71062922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).