6-(3-hydroxypropyl)-2-methyl-10-[(5-methyl-3-pyridinyl)oxy]-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4-oxa-2,6,12-triazatricyclo[6.4.0.03,5]dodeca-1(12),8,10-trien-7-one

C25H24F3N5O4 — CID 162612373

IUPAC6-(3-hydroxypropyl)-2-methyl-10-[(5-methyl-3-pyridinyl)oxy]-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4-oxa-2,6,12-triazatricyclo[6.4.0.03,5]dodeca-1(12),8,10-trien-7-one
SMILESCc1cncc(Oc2cnc3c(c2Cc2ccc(C(F)(F)F)nc2)C(=O)N(CCCO)C2OC2N3C)c1
InChIInChI=1S/C25H24F3N5O4/c1-14-8-16(12-29-10-14)36-18-13-31-21-20(17(18)9-15-4-5-19(30-11-15)25(26,27)28)22(35)33(6-3-7-34)24-23(37-24)32(21)2/h4-5,8,10-13,23-24,34H,3,6-7,9H2,1-2H3
InChIKeySMNVKVLXVJIRMZ-UHFFFAOYSA-N
MW515.49 g/mol
LogP3.54
Rot. Bonds7

About 6-(3-hydroxypropyl)-2-methyl-10-[(5-methyl-3-pyridinyl)oxy]-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4-oxa-2,6,12-triazatricyclo[6.4.0.03,5]dodeca-1(12),8,10-trien-7-one

6-(3-hydroxypropyl)-2-methyl-10-[(5-methyl-3-pyridinyl)oxy]-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4-oxa-2,6,12-triazatricyclo[6.4.0.03,5]dodeca-1(12),8,10-trien-7-one (PubChem CID 162612373) has the molecular formula C25H24F3N5O4 and a molecular weight of 515.49 g/mol. Its IUPAC name is 6-(3-hydroxypropyl)-2-methyl-10-[(5-methyl-3-pyridinyl)oxy]-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4-oxa-2,6,12-triazatricyclo[6.4.0.03,5]dodeca-1(12),8,10-trien-7-one.

Molecular Properties

Compound Name6-(3-hydroxypropyl)-2-methyl-10-[(5-methyl-3-pyridinyl)oxy]-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4-oxa-2,6,12-triazatricyclo[6.4.0.03,5]dodeca-1(12),8,10-trien-7-one
PubChem CID162612373
Molecular FormulaC25H24F3N5O4
Molecular Weight515.49 g/mol
Exact Mass515.18
IUPAC Name6-(3-hydroxypropyl)-2-methyl-10-[(5-methyl-3-pyridinyl)oxy]-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4-oxa-2,6,12-triazatricyclo[6.4.0.03,5]dodeca-1(12),8,10-trien-7-one
SMILESCc1cncc(Oc2cnc3c(c2Cc2ccc(C(F)(F)F)nc2)C(=O)N(CCCO)C2OC2N3C)c1
InChIInChI=1S/C25H24F3N5O4/c1-14-8-16(12-29-10-14)36-18-13-31-21-20(17(18)9-15-4-5-19(30-11-15)25(26,27)28)22(35)33(6-3-7-34)24-23(37-24)32(21)2/h4-5,8,10-13,23-24,34H,3,6-7,9H2,1-2H3
InChIKeySMNVKVLXVJIRMZ-UHFFFAOYSA-N
XLogP3.54
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropyl)-2-methyl-10-[(5-methyl-3-pyridinyl)oxy]-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4-oxa-2,6,12-triazatricyclo[6.4.0.03,5]dodeca-1(12),8,10-trien-7-one?
The IUPAC name of 6-(3-hydroxypropyl)-2-methyl-10-[(5-methyl-3-pyridinyl)oxy]-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4-oxa-2,6,12-triazatricyclo[6.4.0.03,5]dodeca-1(12),8,10-trien-7-one (CID 162612373) is 6-(3-hydroxypropyl)-2-methyl-10-[(5-methyl-3-pyridinyl)oxy]-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4-oxa-2,6,12-triazatricyclo[6.4.0.03,5]dodeca-1(12),8,10-trien-7-one.
What is the SMILES notation for 6-(3-hydroxypropyl)-2-methyl-10-[(5-methyl-3-pyridinyl)oxy]-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4-oxa-2,6,12-triazatricyclo[6.4.0.03,5]dodeca-1(12),8,10-trien-7-one?
The canonical SMILES for 6-(3-hydroxypropyl)-2-methyl-10-[(5-methyl-3-pyridinyl)oxy]-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4-oxa-2,6,12-triazatricyclo[6.4.0.03,5]dodeca-1(12),8,10-trien-7-one is Cc1cncc(Oc2cnc3c(c2Cc2ccc(C(F)(F)F)nc2)C(=O)N(CCCO)C2OC2N3C)c1.
What is the InChIKey of 6-(3-hydroxypropyl)-2-methyl-10-[(5-methyl-3-pyridinyl)oxy]-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4-oxa-2,6,12-triazatricyclo[6.4.0.03,5]dodeca-1(12),8,10-trien-7-one?
The InChIKey is SMNVKVLXVJIRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O4/c1-14-8-16(12-29-10-14)36-18-13-31-21-20(17(18)9-15-4-5-19(30-11-15)25(26,27)28)22(35)33(6-3-7-34)24-23(37-24)32(21)2/h4-5,8,10-13,23-24,34H,3,6-7,9H2,1-2H3.
What are the key properties of 6-(3-hydroxypropyl)-2-methyl-10-[(5-methyl-3-pyridinyl)oxy]-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4-oxa-2,6,12-triazatricyclo[6.4.0.03,5]dodeca-1(12),8,10-trien-7-one?
6-(3-hydroxypropyl)-2-methyl-10-[(5-methyl-3-pyridinyl)oxy]-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4-oxa-2,6,12-triazatricyclo[6.4.0.03,5]dodeca-1(12),8,10-trien-7-one has a molecular weight of 515.49 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropyl)-2-methyl-10-[(5-methyl-3-pyridinyl)oxy]-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4-oxa-2,6,12-triazatricyclo[6.4.0.03,5]dodeca-1(12),8,10-trien-7-one is sourced from PubChem (CID 162612373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).