11,15-dimethyl-6-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one

C28H30F3N7O4 — CID 59442262

IUPAC11,15-dimethyl-6-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
SMILESCN1CCCN(C)C(=O)COc2cc(ccc2OCCOc2cc(C(F)(F)F)ccn2)Nc2ncnc3[nH]cc(c23)C1
InChIInChI=1S/C28H30F3N7O4/c1-37-8-3-9-38(2)24(39)16-42-22-13-20(36-27-25-18(15-37)14-33-26(25)34-17-35-27)4-5-21(22)40-10-11-41-23-12-19(6-7-32-23)28(29,30)31/h4-7,12-14,17H,3,8-11,15-16H2,1-2H3,(H2,33,34,35,36)
InChIKeyDKSAMEFZVWXWEB-UHFFFAOYSA-N
MW585.59 g/mol
LogP4.25
Rot. Bonds5

About 11,15-dimethyl-6-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one

11,15-dimethyl-6-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one (PubChem CID 59442262) has the molecular formula C28H30F3N7O4 and a molecular weight of 585.59 g/mol. Its IUPAC name is 11,15-dimethyl-6-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one.

Molecular Properties

Compound Name11,15-dimethyl-6-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
PubChem CID59442262
Molecular FormulaC28H30F3N7O4
Molecular Weight585.59 g/mol
Exact Mass585.23
IUPAC Name11,15-dimethyl-6-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
SMILESCN1CCCN(C)C(=O)COc2cc(ccc2OCCOc2cc(C(F)(F)F)ccn2)Nc2ncnc3[nH]cc(c23)C1
InChIInChI=1S/C28H30F3N7O4/c1-37-8-3-9-38(2)24(39)16-42-22-13-20(36-27-25-18(15-37)14-33-26(25)34-17-35-27)4-5-21(22)40-10-11-41-23-12-19(6-7-32-23)28(29,30)31/h4-7,12-14,17H,3,8-11,15-16H2,1-2H3,(H2,33,34,35,36)
InChIKeyDKSAMEFZVWXWEB-UHFFFAOYSA-N
XLogP4.25
TPSA117.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.59
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 11,15-dimethyl-6-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,15-dimethyl-6-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one?
The IUPAC name of 11,15-dimethyl-6-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one (CID 59442262) is 11,15-dimethyl-6-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one.
What is the SMILES notation for 11,15-dimethyl-6-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one?
The canonical SMILES for 11,15-dimethyl-6-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one is CN1CCCN(C)C(=O)COc2cc(ccc2OCCOc2cc(C(F)(F)F)ccn2)Nc2ncnc3[nH]cc(c23)C1.
What is the InChIKey of 11,15-dimethyl-6-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one?
The InChIKey is DKSAMEFZVWXWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O4/c1-37-8-3-9-38(2)24(39)16-42-22-13-20(36-27-25-18(15-37)14-33-26(25)34-17-35-27)4-5-21(22)40-10-11-41-23-12-19(6-7-32-23)28(29,30)31/h4-7,12-14,17H,3,8-11,15-16H2,1-2H3,(H2,33,34,35,36).
What are the key properties of 11,15-dimethyl-6-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one?
11,15-dimethyl-6-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one has a molecular weight of 585.59 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11,15-dimethyl-6-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one is sourced from PubChem (CID 59442262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).