[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone

C24H22F3N7O2 — CID 176827408

IUPAC[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESC[C@@H](Nc1ncnc2c1cc(C(=O)N1C3CCC1COC3)c1ncnn12)c1cccc(C(F)F)c1F
InChIInChI=1S/C24H22F3N7O2/c1-12(15-3-2-4-16(19(15)25)20(26)27)32-21-17-7-18(23-30-11-31-34(23)22(17)29-10-28-21)24(35)33-13-5-6-14(33)9-36-8-13/h2-4,7,10-14,20H,5-6,8-9H2,1H3,(H,28,29,32)/t12-,13?,14?/m1/s1
InChIKeyZUZWCMMLICVLJV-IYXRBSQSSA-N
MW497.48 g/mol
LogP3.93
Rot. Bonds5

About [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone

[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 176827408) has the molecular formula C24H22F3N7O2 and a molecular weight of 497.48 g/mol. Its IUPAC name is [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID176827408
Molecular FormulaC24H22F3N7O2
Molecular Weight497.48 g/mol
Exact Mass497.18
IUPAC Name[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESC[C@@H](Nc1ncnc2c1cc(C(=O)N1C3CCC1COC3)c1ncnn12)c1cccc(C(F)F)c1F
InChIInChI=1S/C24H22F3N7O2/c1-12(15-3-2-4-16(19(15)25)20(26)27)32-21-17-7-18(23-30-11-31-34(23)22(17)29-10-28-21)24(35)33-13-5-6-14(33)9-36-8-13/h2-4,7,10-14,20H,5-6,8-9H2,1H3,(H,28,29,32)/t12-,13?,14?/m1/s1
InChIKeyZUZWCMMLICVLJV-IYXRBSQSSA-N
XLogP3.93
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone 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 [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 176827408) is [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is C[C@@H](Nc1ncnc2c1cc(C(=O)N1C3CCC1COC3)c1ncnn12)c1cccc(C(F)F)c1F.
What is the InChIKey of [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is ZUZWCMMLICVLJV-IYXRBSQSSA-N. The full InChI is InChI=1S/C24H22F3N7O2/c1-12(15-3-2-4-16(19(15)25)20(26)27)32-21-17-7-18(23-30-11-31-34(23)22(17)29-10-28-21)24(35)33-13-5-6-14(33)9-36-8-13/h2-4,7,10-14,20H,5-6,8-9H2,1H3,(H,28,29,32)/t12-,13?,14?/m1/s1.
What are the key properties of [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 497.48 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 176827408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).