6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[2-(4-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-diazinan-4-one

C21H27FN4O3 — CID 76525138

IUPAC6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[2-(4-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-diazinan-4-one
SMILESO=C1CC(N2CCOC3CCCC32)NC(CC(=O)N2CCc3c(F)cccc32)N1
InChIInChI=1S/C21H27FN4O3/c22-14-3-1-4-15-13(14)7-8-26(15)21(28)11-18-23-19(12-20(27)24-18)25-9-10-29-17-6-2-5-16(17)25/h1,3-4,16-19,23H,2,5-12H2,(H,24,27)
InChIKeyABTMEPXTVXZANN-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.12
Rot. Bonds3

About 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[2-(4-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-diazinan-4-one

6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[2-(4-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-diazinan-4-one (PubChem CID 76525138) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[2-(4-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[2-(4-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-diazinan-4-one
PubChem CID76525138
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Name6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[2-(4-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-diazinan-4-one
SMILESO=C1CC(N2CCOC3CCCC32)NC(CC(=O)N2CCc3c(F)cccc32)N1
InChIInChI=1S/C21H27FN4O3/c22-14-3-1-4-15-13(14)7-8-26(15)21(28)11-18-23-19(12-20(27)24-18)25-9-10-29-17-6-2-5-16(17)25/h1,3-4,16-19,23H,2,5-12H2,(H,24,27)
InChIKeyABTMEPXTVXZANN-UHFFFAOYSA-N
XLogP1.12
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[2-(4-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-diazinan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[2-(4-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-diazinan-4-one?
The IUPAC name of 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[2-(4-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-diazinan-4-one (CID 76525138) is 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[2-(4-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-diazinan-4-one.
What is the SMILES notation for 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[2-(4-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-diazinan-4-one?
The canonical SMILES for 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[2-(4-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-diazinan-4-one is O=C1CC(N2CCOC3CCCC32)NC(CC(=O)N2CCc3c(F)cccc32)N1.
What is the InChIKey of 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[2-(4-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-diazinan-4-one?
The InChIKey is ABTMEPXTVXZANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c22-14-3-1-4-15-13(14)7-8-26(15)21(28)11-18-23-19(12-20(27)24-18)25-9-10-29-17-6-2-5-16(17)25/h1,3-4,16-19,23H,2,5-12H2,(H,24,27).
What are the key properties of 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[2-(4-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-diazinan-4-one?
6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[2-(4-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-diazinan-4-one has a molecular weight of 402.47 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[2-(4-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-diazinan-4-one is sourced from PubChem (CID 76525138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).