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

C20H16ClF3N4O3 — CID 89256063

IUPAC4-chloro-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(Cl)c4C3=O)ccc21
InChIInChI=1S/C20H16ClF3N4O3/c1-2-5-27-9-13(16(29)20(22,23)24)12-8-11(3-4-14(12)27)28-6-7-31-18-15(19(28)30)17(21)25-10-26-18/h3-4,8-10H,2,5-7H2,1H3
InChIKeyZBUXOQCUHAAONT-UHFFFAOYSA-N
MW452.82 g/mol
LogP4.28
Rot. Bonds4

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

4-chloro-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 89256063) has the molecular formula C20H16ClF3N4O3 and a molecular weight of 452.82 g/mol. Its IUPAC name is 4-chloro-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-chloro-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID89256063
Molecular FormulaC20H16ClF3N4O3
Molecular Weight452.82 g/mol
Exact Mass452.09
IUPAC Name4-chloro-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(Cl)c4C3=O)ccc21
InChIInChI=1S/C20H16ClF3N4O3/c1-2-5-27-9-13(16(29)20(22,23)24)12-8-11(3-4-14(12)27)28-6-7-31-18-15(19(28)30)17(21)25-10-26-18/h3-4,8-10H,2,5-7H2,1H3
InChIKeyZBUXOQCUHAAONT-UHFFFAOYSA-N
XLogP4.28
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.82
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-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-chloro-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 89256063) is 4-chloro-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-chloro-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-chloro-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(Cl)c4C3=O)ccc21.
What is the InChIKey of 4-chloro-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 ZBUXOQCUHAAONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O3/c1-2-5-27-9-13(16(29)20(22,23)24)12-8-11(3-4-14(12)27)28-6-7-31-18-15(19(28)30)17(21)25-10-26-18/h3-4,8-10H,2,5-7H2,1H3.
What are the key properties of 4-chloro-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-chloro-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 452.82 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-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 89256063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).