(11R,17R)-11-(1,3-benzodioxol-5-yl)-11,17-dimethyl-15-(trifluoromethyl)-8,12,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-13,16-dione

C25H20F3N3O4 — CID 142025678

IUPAC(11R,17R)-11-(1,3-benzodioxol-5-yl)-11,17-dimethyl-15-(trifluoromethyl)-8,12,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-13,16-dione
SMILESC[C@@]1(c2ccc3c(c2)OCO3)c2cnc3ccccc3c2C[C@]2(C)C(=O)N(C(F)(F)F)CC(=O)N12
InChIInChI=1S/C25H20F3N3O4/c1-23-10-16-15-5-3-4-6-18(15)29-11-17(16)24(2,14-7-8-19-20(9-14)35-13-34-19)31(23)21(32)12-30(22(23)33)25(26,27)28/h3-9,11H,10,12-13H2,1-2H3/t23-,24-/m1/s1
InChIKeyOHYNPSQFHUUGMA-DNQXCXABSA-N
MW483.45 g/mol
LogP3.73
Rot. Bonds1

About (11R,17R)-11-(1,3-benzodioxol-5-yl)-11,17-dimethyl-15-(trifluoromethyl)-8,12,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-13,16-dione

(11R,17R)-11-(1,3-benzodioxol-5-yl)-11,17-dimethyl-15-(trifluoromethyl)-8,12,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-13,16-dione (PubChem CID 142025678) has the molecular formula C25H20F3N3O4 and a molecular weight of 483.45 g/mol. Its IUPAC name is (11R,17R)-11-(1,3-benzodioxol-5-yl)-11,17-dimethyl-15-(trifluoromethyl)-8,12,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-13,16-dione.

Molecular Properties

Compound Name(11R,17R)-11-(1,3-benzodioxol-5-yl)-11,17-dimethyl-15-(trifluoromethyl)-8,12,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-13,16-dione
PubChem CID142025678
Molecular FormulaC25H20F3N3O4
Molecular Weight483.45 g/mol
Exact Mass483.14
IUPAC Name(11R,17R)-11-(1,3-benzodioxol-5-yl)-11,17-dimethyl-15-(trifluoromethyl)-8,12,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-13,16-dione
SMILESC[C@@]1(c2ccc3c(c2)OCO3)c2cnc3ccccc3c2C[C@]2(C)C(=O)N(C(F)(F)F)CC(=O)N12
InChIInChI=1S/C25H20F3N3O4/c1-23-10-16-15-5-3-4-6-18(15)29-11-17(16)24(2,14-7-8-19-20(9-14)35-13-34-19)31(23)21(32)12-30(22(23)33)25(26,27)28/h3-9,11H,10,12-13H2,1-2H3/t23-,24-/m1/s1
InChIKeyOHYNPSQFHUUGMA-DNQXCXABSA-N
XLogP3.73
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (11R,17R)-11-(1,3-benzodioxol-5-yl)-11,17-dimethyl-15-(trifluoromethyl)-8,12,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-13,16-dione with MolForge

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Related Compounds

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Nortadalafil
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Arc-111
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Isa-2011B
CID 49853637
16,17-Dimethoxy-20-(2-piperidin-1-ylethyl)-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one
CID 11248198
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CID 11988333
21-[2-[2-(Dimethylamino)ethyl-methylamino]ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
CID 44448949
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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Frequently Asked Questions

What is the IUPAC name of (11R,17R)-11-(1,3-benzodioxol-5-yl)-11,17-dimethyl-15-(trifluoromethyl)-8,12,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-13,16-dione?
The IUPAC name of (11R,17R)-11-(1,3-benzodioxol-5-yl)-11,17-dimethyl-15-(trifluoromethyl)-8,12,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-13,16-dione (CID 142025678) is (11R,17R)-11-(1,3-benzodioxol-5-yl)-11,17-dimethyl-15-(trifluoromethyl)-8,12,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-13,16-dione.
What is the SMILES notation for (11R,17R)-11-(1,3-benzodioxol-5-yl)-11,17-dimethyl-15-(trifluoromethyl)-8,12,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-13,16-dione?
The canonical SMILES for (11R,17R)-11-(1,3-benzodioxol-5-yl)-11,17-dimethyl-15-(trifluoromethyl)-8,12,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-13,16-dione is C[C@@]1(c2ccc3c(c2)OCO3)c2cnc3ccccc3c2C[C@]2(C)C(=O)N(C(F)(F)F)CC(=O)N12.
What is the InChIKey of (11R,17R)-11-(1,3-benzodioxol-5-yl)-11,17-dimethyl-15-(trifluoromethyl)-8,12,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-13,16-dione?
The InChIKey is OHYNPSQFHUUGMA-DNQXCXABSA-N. The full InChI is InChI=1S/C25H20F3N3O4/c1-23-10-16-15-5-3-4-6-18(15)29-11-17(16)24(2,14-7-8-19-20(9-14)35-13-34-19)31(23)21(32)12-30(22(23)33)25(26,27)28/h3-9,11H,10,12-13H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of (11R,17R)-11-(1,3-benzodioxol-5-yl)-11,17-dimethyl-15-(trifluoromethyl)-8,12,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-13,16-dione?
(11R,17R)-11-(1,3-benzodioxol-5-yl)-11,17-dimethyl-15-(trifluoromethyl)-8,12,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-13,16-dione has a molecular weight of 483.45 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,17R)-11-(1,3-benzodioxol-5-yl)-11,17-dimethyl-15-(trifluoromethyl)-8,12,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-13,16-dione is sourced from PubChem (CID 142025678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).