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

C34H26F3N5O4 — CID 46191574

IUPAC1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione
SMILESCCC(=O)N1CCN(c2ccc(-n3c(=O)oc(=O)c4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H26F3N5O4/c1-2-30(43)41-13-11-40(12-14-41)29-10-8-23(17-26(29)34(35,36)37)42-31-24-16-20(22-15-21-5-3-4-6-27(21)38-18-22)7-9-28(24)39-19-25(31)32(44)46-33(42)45/h3-10,15-19H,2,11-14H2,1H3
InChIKeyRHBMANMHWOYPRL-UHFFFAOYSA-N
MW625.61 g/mol
LogP5.78
Rot. Bonds4

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

1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione (PubChem CID 46191574) has the molecular formula C34H26F3N5O4 and a molecular weight of 625.61 g/mol. Its IUPAC name is 1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione.

Molecular Properties

Compound Name1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione
PubChem CID46191574
Molecular FormulaC34H26F3N5O4
Molecular Weight625.61 g/mol
Exact Mass625.19
IUPAC Name1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione
SMILESCCC(=O)N1CCN(c2ccc(-n3c(=O)oc(=O)c4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H26F3N5O4/c1-2-30(43)41-13-11-40(12-14-41)29-10-8-23(17-26(29)34(35,36)37)42-31-24-16-20(22-15-21-5-3-4-6-27(21)38-18-22)7-9-28(24)39-19-25(31)32(44)46-33(42)45/h3-10,15-19H,2,11-14H2,1H3
InChIKeyRHBMANMHWOYPRL-UHFFFAOYSA-N
XLogP5.78
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.61
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione?
The IUPAC name of 1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione (CID 46191574) is 1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione.
What is the SMILES notation for 1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione?
The canonical SMILES for 1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione is CCC(=O)N1CCN(c2ccc(-n3c(=O)oc(=O)c4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione?
The InChIKey is RHBMANMHWOYPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F3N5O4/c1-2-30(43)41-13-11-40(12-14-41)29-10-8-23(17-26(29)34(35,36)37)42-31-24-16-20(22-15-21-5-3-4-6-27(21)38-18-22)7-9-28(24)39-19-25(31)32(44)46-33(42)45/h3-10,15-19H,2,11-14H2,1H3.
What are the key properties of 1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione?
1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione has a molecular weight of 625.61 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione is sourced from PubChem (CID 46191574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).