5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione

C34H26F3N5O4 — CID 87369118

IUPAC5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione
SMILESCCC(=O)N1CCN(c2ccc(-c3nc4ccc(-c5cnc6ccccc6c5)cc4c4[nH]c(=O)oc(=O)c34)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H26F3N5O4/c1-2-28(43)42-13-11-41(12-14-42)27-10-8-21(17-24(27)34(35,36)37)30-29-31(40-33(45)46-32(29)44)23-16-19(7-9-26(23)39-30)22-15-20-5-3-4-6-25(20)38-18-22/h3-10,15-18H,2,11-14H2,1H3,(H,40,45)
InChIKeyTUQLHWWMMUKTBC-UHFFFAOYSA-N
MW625.61 g/mol
LogP5.99
Rot. Bonds4

About 5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione

5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione (PubChem CID 87369118) has the molecular formula C34H26F3N5O4 and a molecular weight of 625.61 g/mol. Its IUPAC name is 5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione.

Molecular Properties

Compound Name5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione
PubChem CID87369118
Molecular FormulaC34H26F3N5O4
Molecular Weight625.61 g/mol
Exact Mass625.19
IUPAC Name5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione
SMILESCCC(=O)N1CCN(c2ccc(-c3nc4ccc(-c5cnc6ccccc6c5)cc4c4[nH]c(=O)oc(=O)c34)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H26F3N5O4/c1-2-28(43)42-13-11-41(12-14-42)27-10-8-21(17-24(27)34(35,36)37)30-29-31(40-33(45)46-32(29)44)23-16-19(7-9-26(23)39-30)22-15-20-5-3-4-6-25(20)38-18-22/h3-10,15-18H,2,11-14H2,1H3,(H,40,45)
InChIKeyTUQLHWWMMUKTBC-UHFFFAOYSA-N
XLogP5.99
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.61
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione?
The IUPAC name of 5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione (CID 87369118) is 5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione.
What is the SMILES notation for 5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione?
The canonical SMILES for 5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione is CCC(=O)N1CCN(c2ccc(-c3nc4ccc(-c5cnc6ccccc6c5)cc4c4[nH]c(=O)oc(=O)c34)cc2C(F)(F)F)CC1.
What is the InChIKey of 5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione?
The InChIKey is TUQLHWWMMUKTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F3N5O4/c1-2-28(43)42-13-11-41(12-14-42)27-10-8-21(17-24(27)34(35,36)37)30-29-31(40-33(45)46-32(29)44)23-16-19(7-9-26(23)39-30)22-15-20-5-3-4-6-25(20)38-18-22/h3-10,15-18H,2,11-14H2,1H3,(H,40,45).
What are the key properties of 5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione?
5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione has a molecular weight of 625.61 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione is sourced from PubChem (CID 87369118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).