tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C27H26ClF3N4O4 — CID 46191440

IUPACtert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(Cl)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H26ClF3N4O4/c1-26(2,3)39-24(36)34-10-8-33(9-11-34)22-7-5-18(13-20(22)27(29,30)31)35-23-16(15-38-25(35)37)14-32-21-6-4-17(28)12-19(21)23/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyCTURKGKLCVLQBC-UHFFFAOYSA-N
MW562.98 g/mol
LogP6.75
Rot. Bonds2

About tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 46191440) has the molecular formula C27H26ClF3N4O4 and a molecular weight of 562.98 g/mol. Its IUPAC name is tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID46191440
Molecular FormulaC27H26ClF3N4O4
Molecular Weight562.98 g/mol
Exact Mass562.16
IUPAC Nametert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(Cl)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H26ClF3N4O4/c1-26(2,3)39-24(36)34-10-8-33(9-11-34)22-7-5-18(13-20(22)27(29,30)31)35-23-16(15-38-25(35)37)14-32-21-6-4-17(28)12-19(21)23/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyCTURKGKLCVLQBC-UHFFFAOYSA-N
XLogP6.75
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.98
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 46191440) is tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(Cl)cc5c43)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is CTURKGKLCVLQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O4/c1-26(2,3)39-24(36)34-10-8-33(9-11-34)22-7-5-18(13-20(22)27(29,30)31)35-23-16(15-38-25(35)37)14-32-21-6-4-17(28)12-19(21)23/h4-7,12-14H,8-11,15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 562.98 g/mol, XLogP of 6.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 46191440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).