7-(trifluoromethyl)-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione

C24H15F3N4O2 — CID 5330652

IUPAC7-(trifluoromethyl)-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione
SMILESO=C1NC(=O)c2c1c1c3ccc(C(F)(F)F)cc3[nH]c1c1c2c2cccc3c2n1CCNC3
InChIInChI=1S/C24H15F3N4O2/c25-24(26,27)11-4-5-12-14(8-11)29-19-15(12)17-18(23(33)30-22(17)32)16-13-3-1-2-10-9-28-6-7-31(20(10)13)21(16)19/h1-5,8,28-29H,6-7,9H2,(H,30,32,33)
InChIKeyBMOCFBZBVQDGBM-UHFFFAOYSA-N
MW448.40 g/mol
LogP4.43
Rot. Bonds

About 7-(trifluoromethyl)-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione

7-(trifluoromethyl)-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione (PubChem CID 5330652) has the molecular formula C24H15F3N4O2 and a molecular weight of 448.40 g/mol. Its IUPAC name is 7-(trifluoromethyl)-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione.

Molecular Properties

Compound Name7-(trifluoromethyl)-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione
PubChem CID5330652
Molecular FormulaC24H15F3N4O2
Molecular Weight448.40 g/mol
Exact Mass448.11
IUPAC Name7-(trifluoromethyl)-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione
SMILESO=C1NC(=O)c2c1c1c3ccc(C(F)(F)F)cc3[nH]c1c1c2c2cccc3c2n1CCNC3
InChIInChI=1S/C24H15F3N4O2/c25-24(26,27)11-4-5-12-14(8-11)29-19-15(12)17-18(23(33)30-22(17)32)16-13-3-1-2-10-9-28-6-7-31(20(10)13)21(16)19/h1-5,8,28-29H,6-7,9H2,(H,30,32,33)
InChIKeyBMOCFBZBVQDGBM-UHFFFAOYSA-N
XLogP4.43
TPSA78.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(trifluoromethyl)-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione with MolForge

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Indolocarbazole deriv. 3h
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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione?
The IUPAC name of 7-(trifluoromethyl)-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione (CID 5330652) is 7-(trifluoromethyl)-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione.
What is the SMILES notation for 7-(trifluoromethyl)-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione?
The canonical SMILES for 7-(trifluoromethyl)-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione is O=C1NC(=O)c2c1c1c3ccc(C(F)(F)F)cc3[nH]c1c1c2c2cccc3c2n1CCNC3.
What is the InChIKey of 7-(trifluoromethyl)-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione?
The InChIKey is BMOCFBZBVQDGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4O2/c25-24(26,27)11-4-5-12-14(8-11)29-19-15(12)17-18(23(33)30-22(17)32)16-13-3-1-2-10-9-28-6-7-31(20(10)13)21(16)19/h1-5,8,28-29H,6-7,9H2,(H,30,32,33).
What are the key properties of 7-(trifluoromethyl)-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione?
7-(trifluoromethyl)-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione has a molecular weight of 448.40 g/mol, XLogP of 4.43, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5(10),6,8,11,16,18,20,22(27)-nonaene-13,15-dione is sourced from PubChem (CID 5330652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).