(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one

C34H38F3N3O3 — CID 46903280

About (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one

(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one (PubChem CID 46903280) has the molecular formula C34H38F3N3O3 and a molecular weight of 593.69 g/mol. Its IUPAC name is (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one.

Molecular Properties

• Compound Name: (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one
• PubChem CID: 46903280
• Molecular Formula: C34H38F3N3O3
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.29
• IUPAC Name: (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccc(C(F)(F)F)c2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O
• InChI: InChI=1S/C34H38F3N3O3/c1-22-17-40(23(2)20-41)33(42)32-31(28-14-7-8-15-29(28)39(32)4)27-13-6-5-11-25(27)21-43-30(22)19-38(3)18-24-10-9-12-26(16-24)34(35,36)37/h5-16,22-23,30,41H,17-21H2,1-4H3/t22-,23+,30-/m0/s1
• InChIKey: ZWEDFXZUTGJBMW-BURCIIJTSA-N
• XLogP: 6.35
• TPSA: 57.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one?

The IUPAC name of (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one (CID 46903280) is (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one.

What is the SMILES notation for (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one?

The canonical SMILES for (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccc(C(F)(F)F)c2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O.

What is the InChIKey of (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one?

The InChIKey is ZWEDFXZUTGJBMW-BURCIIJTSA-N. The full InChI is InChI=1S/C34H38F3N3O3/c1-22-17-40(23(2)20-41)33(42)32-31(28-14-7-8-15-29(28)39(32)4)27-13-6-5-11-25(27)21-43-30(22)19-38(3)18-24-10-9-12-26(16-24)34(35,36)37/h5-16,22-23,30,41H,17-21H2,1-4H3/t22-,23+,30-/m0/s1.

What are the key properties of (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one?

(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one has a molecular weight of 593.69 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one is sourced from PubChem (CID 46903280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).