9-pyrrolidin-1-yl-8-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione

C20H13F3N4O2 — CID 157105914

IUPAC9-pyrrolidin-1-yl-8-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione
SMILESO=C1c2cccnc2C(=O)c2nc3cc(N4CCCC4)c(C(F)(F)F)cc3nc21
InChIInChI=1S/C20H13F3N4O2/c21-20(22,23)11-8-12-13(9-14(11)27-6-1-2-7-27)26-17-16(25-12)18(28)10-4-3-5-24-15(10)19(17)29/h3-5,8-9H,1-2,6-7H2
InChIKeyAGHKKFGDIQQJGX-UHFFFAOYSA-N
MW398.34 g/mol
LogP3.42
Rot. Bonds1

About 9-pyrrolidin-1-yl-8-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione

9-pyrrolidin-1-yl-8-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione (PubChem CID 157105914) has the molecular formula C20H13F3N4O2 and a molecular weight of 398.34 g/mol. Its IUPAC name is 9-pyrrolidin-1-yl-8-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione.

Molecular Properties

Compound Name9-pyrrolidin-1-yl-8-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione
PubChem CID157105914
Molecular FormulaC20H13F3N4O2
Molecular Weight398.34 g/mol
Exact Mass398.10
IUPAC Name9-pyrrolidin-1-yl-8-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione
SMILESO=C1c2cccnc2C(=O)c2nc3cc(N4CCCC4)c(C(F)(F)F)cc3nc21
InChIInChI=1S/C20H13F3N4O2/c21-20(22,23)11-8-12-13(9-14(11)27-6-1-2-7-27)26-17-16(25-12)18(28)10-4-3-5-24-15(10)19(17)29/h3-5,8-9H,1-2,6-7H2
InChIKeyAGHKKFGDIQQJGX-UHFFFAOYSA-N
XLogP3.42
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-pyrrolidin-1-yl-8-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione?
The IUPAC name of 9-pyrrolidin-1-yl-8-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione (CID 157105914) is 9-pyrrolidin-1-yl-8-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione.
What is the SMILES notation for 9-pyrrolidin-1-yl-8-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione?
The canonical SMILES for 9-pyrrolidin-1-yl-8-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione is O=C1c2cccnc2C(=O)c2nc3cc(N4CCCC4)c(C(F)(F)F)cc3nc21.
What is the InChIKey of 9-pyrrolidin-1-yl-8-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione?
The InChIKey is AGHKKFGDIQQJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O2/c21-20(22,23)11-8-12-13(9-14(11)27-6-1-2-7-27)26-17-16(25-12)18(28)10-4-3-5-24-15(10)19(17)29/h3-5,8-9H,1-2,6-7H2.
What are the key properties of 9-pyrrolidin-1-yl-8-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione?
9-pyrrolidin-1-yl-8-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione has a molecular weight of 398.34 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pyrrolidin-1-yl-8-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione is sourced from PubChem (CID 157105914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).