5-chloro-7-oxo-N-[2-(trifluoromethoxy)ethyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

C18H18ClF3N4O4 — CID 137415953

IUPAC5-chloro-7-oxo-N-[2-(trifluoromethoxy)ethyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3nc(C(=O)NCCOC(F)(F)F)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C18H18ClF3N4O4/c19-9-8-10-13(30-15(24-10)14(27)23-6-7-29-18(20,21)22)11-12(9)25-16(28)26-17(11)4-2-1-3-5-17/h8H,1-7H2,(H,23,27)(H2,25,26,28)
InChIKeyFERXUDICJXZUFQ-UHFFFAOYSA-N
MW446.81 g/mol
LogP4.04
Rot. Bonds4

About 5-chloro-7-oxo-N-[2-(trifluoromethoxy)ethyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

5-chloro-7-oxo-N-[2-(trifluoromethoxy)ethyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137415953) has the molecular formula C18H18ClF3N4O4 and a molecular weight of 446.81 g/mol. Its IUPAC name is 5-chloro-7-oxo-N-[2-(trifluoromethoxy)ethyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-7-oxo-N-[2-(trifluoromethoxy)ethyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137415953
Molecular FormulaC18H18ClF3N4O4
Molecular Weight446.81 g/mol
Exact Mass446.10
IUPAC Name5-chloro-7-oxo-N-[2-(trifluoromethoxy)ethyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3nc(C(=O)NCCOC(F)(F)F)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C18H18ClF3N4O4/c19-9-8-10-13(30-15(24-10)14(27)23-6-7-29-18(20,21)22)11-12(9)25-16(28)26-17(11)4-2-1-3-5-17/h8H,1-7H2,(H,23,27)(H2,25,26,28)
InChIKeyFERXUDICJXZUFQ-UHFFFAOYSA-N
XLogP4.04
TPSA105.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.81
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-7-oxo-N-[2-(trifluoromethoxy)ethyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-oxo-N-[2-(trifluoromethoxy)ethyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-7-oxo-N-[2-(trifluoromethoxy)ethyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137415953) is 5-chloro-7-oxo-N-[2-(trifluoromethoxy)ethyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-7-oxo-N-[2-(trifluoromethoxy)ethyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-7-oxo-N-[2-(trifluoromethoxy)ethyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is O=C1Nc2c(Cl)cc3nc(C(=O)NCCOC(F)(F)F)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-7-oxo-N-[2-(trifluoromethoxy)ethyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is FERXUDICJXZUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O4/c19-9-8-10-13(30-15(24-10)14(27)23-6-7-29-18(20,21)22)11-12(9)25-16(28)26-17(11)4-2-1-3-5-17/h8H,1-7H2,(H,23,27)(H2,25,26,28).
What are the key properties of 5-chloro-7-oxo-N-[2-(trifluoromethoxy)ethyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-7-oxo-N-[2-(trifluoromethoxy)ethyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 446.81 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-oxo-N-[2-(trifluoromethoxy)ethyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137415953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).