(14R)-8,14-dimethyl-20-[[2-(trifluoromethyl)phenyl]methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

C28H33F3N6O3 — CID 135094605

IUPAC(14R)-8,14-dimethyl-20-[[2-(trifluoromethyl)phenyl]methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
SMILESCc1ccc2c(c1)OCCCn1cc(nn1)CN(Cc1ccccc1C(F)(F)F)CCCNC(=O)[C@@H](C)NC2=O
InChIInChI=1S/C28H33F3N6O3/c1-19-9-10-23-25(15-19)40-14-6-13-37-18-22(34-35-37)17-36(12-5-11-32-26(38)20(2)33-27(23)39)16-21-7-3-4-8-24(21)28(29,30)31/h3-4,7-10,15,18,20H,5-6,11-14,16-17H2,1-2H3,(H,32,38)(H,33,39)/t20-/m1/s1
InChIKeyWDDXDWLOWSKCSU-HXUWFJFHSA-N
MW558.61 g/mol
LogP3.71
Rot. Bonds2

About (14R)-8,14-dimethyl-20-[[2-(trifluoromethyl)phenyl]methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

(14R)-8,14-dimethyl-20-[[2-(trifluoromethyl)phenyl]methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (PubChem CID 135094605) has the molecular formula C28H33F3N6O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is (14R)-8,14-dimethyl-20-[[2-(trifluoromethyl)phenyl]methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

Molecular Properties

Compound Name(14R)-8,14-dimethyl-20-[[2-(trifluoromethyl)phenyl]methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
PubChem CID135094605
Molecular FormulaC28H33F3N6O3
Molecular Weight558.61 g/mol
Exact Mass558.26
IUPAC Name(14R)-8,14-dimethyl-20-[[2-(trifluoromethyl)phenyl]methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
SMILESCc1ccc2c(c1)OCCCn1cc(nn1)CN(Cc1ccccc1C(F)(F)F)CCCNC(=O)[C@@H](C)NC2=O
InChIInChI=1S/C28H33F3N6O3/c1-19-9-10-23-25(15-19)40-14-6-13-37-18-22(34-35-37)17-36(12-5-11-32-26(38)20(2)33-27(23)39)16-21-7-3-4-8-24(21)28(29,30)31/h3-4,7-10,15,18,20H,5-6,11-14,16-17H2,1-2H3,(H,32,38)(H,33,39)/t20-/m1/s1
InChIKeyWDDXDWLOWSKCSU-HXUWFJFHSA-N
XLogP3.71
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (14R)-8,14-dimethyl-20-[[2-(trifluoromethyl)phenyl]methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R)-8,14-dimethyl-20-[[2-(trifluoromethyl)phenyl]methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
The IUPAC name of (14R)-8,14-dimethyl-20-[[2-(trifluoromethyl)phenyl]methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (CID 135094605) is (14R)-8,14-dimethyl-20-[[2-(trifluoromethyl)phenyl]methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.
What is the SMILES notation for (14R)-8,14-dimethyl-20-[[2-(trifluoromethyl)phenyl]methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
The canonical SMILES for (14R)-8,14-dimethyl-20-[[2-(trifluoromethyl)phenyl]methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is Cc1ccc2c(c1)OCCCn1cc(nn1)CN(Cc1ccccc1C(F)(F)F)CCCNC(=O)[C@@H](C)NC2=O.
What is the InChIKey of (14R)-8,14-dimethyl-20-[[2-(trifluoromethyl)phenyl]methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
The InChIKey is WDDXDWLOWSKCSU-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H33F3N6O3/c1-19-9-10-23-25(15-19)40-14-6-13-37-18-22(34-35-37)17-36(12-5-11-32-26(38)20(2)33-27(23)39)16-21-7-3-4-8-24(21)28(29,30)31/h3-4,7-10,15,18,20H,5-6,11-14,16-17H2,1-2H3,(H,32,38)(H,33,39)/t20-/m1/s1.
What are the key properties of (14R)-8,14-dimethyl-20-[[2-(trifluoromethyl)phenyl]methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
(14R)-8,14-dimethyl-20-[[2-(trifluoromethyl)phenyl]methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione has a molecular weight of 558.61 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-8,14-dimethyl-20-[[2-(trifluoromethyl)phenyl]methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is sourced from PubChem (CID 135094605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).