3-(difluoromethyl)-5-[(15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,2,4-oxadiazole

C22H24F2N4O — CID 163481906

IUPAC3-(difluoromethyl)-5-[(15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,2,4-oxadiazole
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)C(c4nc(C(F)F)no4)C1)C32
InChIInChI=1S/C22H24F2N4O/c1-2-22-9-5-10-27-11-8-14-13-6-3-4-7-15(13)28(17(14)18(22)27)16(12-22)21-25-20(19(23)24)26-29-21/h3-4,6-7,16,18-19H,2,5,8-12H2,1H3/t16?,18?,22-/m0/s1
InChIKeyCFGUEWSGUHFEDL-QRFVXNFXSA-N
MW398.46 g/mol
LogP5.04
Rot. Bonds3

About 3-(difluoromethyl)-5-[(15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,2,4-oxadiazole

3-(difluoromethyl)-5-[(15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,2,4-oxadiazole (PubChem CID 163481906) has the molecular formula C22H24F2N4O and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[(15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(difluoromethyl)-5-[(15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,2,4-oxadiazole
PubChem CID163481906
Molecular FormulaC22H24F2N4O
Molecular Weight398.46 g/mol
Exact Mass398.19
IUPAC Name3-(difluoromethyl)-5-[(15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,2,4-oxadiazole
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)C(c4nc(C(F)F)no4)C1)C32
InChIInChI=1S/C22H24F2N4O/c1-2-22-9-5-10-27-11-8-14-13-6-3-4-7-15(13)28(17(14)18(22)27)16(12-22)21-25-20(19(23)24)26-29-21/h3-4,6-7,16,18-19H,2,5,8-12H2,1H3/t16?,18?,22-/m0/s1
InChIKeyCFGUEWSGUHFEDL-QRFVXNFXSA-N
XLogP5.04
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(difluoromethyl)-5-[(15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,2,4-oxadiazole 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 3-(difluoromethyl)-5-[(15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(difluoromethyl)-5-[(15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,2,4-oxadiazole (CID 163481906) is 3-(difluoromethyl)-5-[(15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(difluoromethyl)-5-[(15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(difluoromethyl)-5-[(15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,2,4-oxadiazole is CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(c4nc(C(F)F)no4)C1)C32.
What is the InChIKey of 3-(difluoromethyl)-5-[(15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,2,4-oxadiazole?
The InChIKey is CFGUEWSGUHFEDL-QRFVXNFXSA-N. The full InChI is InChI=1S/C22H24F2N4O/c1-2-22-9-5-10-27-11-8-14-13-6-3-4-7-15(13)28(17(14)18(22)27)16(12-22)21-25-20(19(23)24)26-29-21/h3-4,6-7,16,18-19H,2,5,8-12H2,1H3/t16?,18?,22-/m0/s1.
What are the key properties of 3-(difluoromethyl)-5-[(15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,2,4-oxadiazole?
3-(difluoromethyl)-5-[(15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,2,4-oxadiazole has a molecular weight of 398.46 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-[(15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 163481906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).