14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C19H16F3N5O2 — CID 142412073

IUPAC14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESO=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H16F3N5O2/c20-19(21,22)12-6-7-13-15(10-12)29-9-2-1-8-27-11-23-26-17(27)14-4-3-5-16(24-14)25-18(13)28/h3-7,10-11H,1-2,8-9H2,(H,24,25,28)
InChIKeyAEUKDXYQRGJKRI-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.78
Rot. Bonds

About 14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 142412073) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is 14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

Compound Name14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
PubChem CID142412073
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Name14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESO=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H16F3N5O2/c20-19(21,22)12-6-7-13-15(10-12)29-9-2-1-8-27-11-23-26-17(27)14-4-3-5-16(24-14)25-18(13)28/h3-7,10-11H,1-2,8-9H2,(H,24,25,28)
InChIKeyAEUKDXYQRGJKRI-UHFFFAOYSA-N
XLogP3.78
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The IUPAC name of 14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 142412073) is 14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.
What is the SMILES notation for 14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The canonical SMILES for 14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is O=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The InChIKey is AEUKDXYQRGJKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c20-19(21,22)12-6-7-13-15(10-12)29-9-2-1-8-27-11-23-26-17(27)14-4-3-5-16(24-14)25-18(13)28/h3-7,10-11H,1-2,8-9H2,(H,24,25,28).
What are the key properties of 14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 403.36 g/mol, XLogP of 3.78, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 142412073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).