3-(4-fluorophenyl)-5-[[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl]-4,5-dihydro-1,2-oxazole

C24H27FN4O — CID 90655119

IUPAC3-(4-fluorophenyl)-5-[[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl]-4,5-dihydro-1,2-oxazole
SMILESCN1CCN2c3c(cccc31)[C@@H]1CN(CC3CC(c4ccc(F)cc4)=NO3)CC[C@@H]12
InChIInChI=1S/C24H27FN4O/c1-27-11-12-29-22-9-10-28(15-20(22)19-3-2-4-23(27)24(19)29)14-18-13-21(26-30-18)16-5-7-17(25)8-6-16/h2-8,18,20,22H,9-15H2,1H3/t18?,20-,22-/m0/s1
InChIKeyPBQSDWFDAXRGLF-KAOUJKNGSA-N
MW406.51 g/mol
LogP3.45
Rot. Bonds3

About 3-(4-fluorophenyl)-5-[[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl]-4,5-dihydro-1,2-oxazole

3-(4-fluorophenyl)-5-[[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl]-4,5-dihydro-1,2-oxazole (PubChem CID 90655119) has the molecular formula C24H27FN4O and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl]-4,5-dihydro-1,2-oxazole
PubChem CID90655119
Molecular FormulaC24H27FN4O
Molecular Weight406.51 g/mol
Exact Mass406.22
IUPAC Name3-(4-fluorophenyl)-5-[[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl]-4,5-dihydro-1,2-oxazole
SMILESCN1CCN2c3c(cccc31)[C@@H]1CN(CC3CC(c4ccc(F)cc4)=NO3)CC[C@@H]12
InChIInChI=1S/C24H27FN4O/c1-27-11-12-29-22-9-10-28(15-20(22)19-3-2-4-23(27)24(19)29)14-18-13-21(26-30-18)16-5-7-17(25)8-6-16/h2-8,18,20,22H,9-15H2,1H3/t18?,20-,22-/m0/s1
InChIKeyPBQSDWFDAXRGLF-KAOUJKNGSA-N
XLogP3.45
TPSA31.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-fluorophenyl)-5-[[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl]-4,5-dihydro-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl]-4,5-dihydro-1,2-oxazole (CID 90655119) is 3-(4-fluorophenyl)-5-[[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl]-4,5-dihydro-1,2-oxazole is CN1CCN2c3c(cccc31)[C@@H]1CN(CC3CC(c4ccc(F)cc4)=NO3)CC[C@@H]12.
What is the InChIKey of 3-(4-fluorophenyl)-5-[[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is PBQSDWFDAXRGLF-KAOUJKNGSA-N. The full InChI is InChI=1S/C24H27FN4O/c1-27-11-12-29-22-9-10-28(15-20(22)19-3-2-4-23(27)24(19)29)14-18-13-21(26-30-18)16-5-7-17(25)8-6-16/h2-8,18,20,22H,9-15H2,1H3/t18?,20-,22-/m0/s1.
What are the key properties of 3-(4-fluorophenyl)-5-[[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl]-4,5-dihydro-1,2-oxazole?
3-(4-fluorophenyl)-5-[[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 406.51 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 90655119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).