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

C23H16F3N5O3 — CID 139208028

IUPAC4-amino-6-[1-[2-(2,2,2-trifluoroacetyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccccc3C(=O)C(F)(F)F)c1)CCO2
InChIInChI=1S/C23H16F3N5O3/c24-23(25,26)19(32)15-3-1-2-4-17(15)31-8-7-13-11-14(5-6-16(13)31)30-9-10-34-21-18(22(30)33)20(27)28-12-29-21/h1-8,11-12H,9-10H2,(H2,27,28,29)
InChIKeyYRRVNQDVAFHYSE-UHFFFAOYSA-N
MW467.41 g/mol
LogP3.79
Rot. Bonds3

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

4-amino-6-[1-[2-(2,2,2-trifluoroacetyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 139208028) has the molecular formula C23H16F3N5O3 and a molecular weight of 467.41 g/mol. Its IUPAC name is 4-amino-6-[1-[2-(2,2,2-trifluoroacetyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[1-[2-(2,2,2-trifluoroacetyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID139208028
Molecular FormulaC23H16F3N5O3
Molecular Weight467.41 g/mol
Exact Mass467.12
IUPAC Name4-amino-6-[1-[2-(2,2,2-trifluoroacetyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccccc3C(=O)C(F)(F)F)c1)CCO2
InChIInChI=1S/C23H16F3N5O3/c24-23(25,26)19(32)15-3-1-2-4-17(15)31-8-7-13-11-14(5-6-16(13)31)30-9-10-34-21-18(22(30)33)20(27)28-12-29-21/h1-8,11-12H,9-10H2,(H2,27,28,29)
InChIKeyYRRVNQDVAFHYSE-UHFFFAOYSA-N
XLogP3.79
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[2-(2,2,2-trifluoroacetyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[1-[2-(2,2,2-trifluoroacetyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 139208028) is 4-amino-6-[1-[2-(2,2,2-trifluoroacetyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[1-[2-(2,2,2-trifluoroacetyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[1-[2-(2,2,2-trifluoroacetyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccccc3C(=O)C(F)(F)F)c1)CCO2.
What is the InChIKey of 4-amino-6-[1-[2-(2,2,2-trifluoroacetyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is YRRVNQDVAFHYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O3/c24-23(25,26)19(32)15-3-1-2-4-17(15)31-8-7-13-11-14(5-6-16(13)31)30-9-10-34-21-18(22(30)33)20(27)28-12-29-21/h1-8,11-12H,9-10H2,(H2,27,28,29).
What are the key properties of 4-amino-6-[1-[2-(2,2,2-trifluoroacetyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-[2-(2,2,2-trifluoroacetyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 467.41 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-[2-(2,2,2-trifluoroacetyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 139208028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).