5-chloro-7-oxo-N-(2,2,2-trifluoroethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

C18H17ClF3N3O3 — CID 137415864

IUPAC5-chloro-7-oxo-N-(2,2,2-trifluoroethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NCC(F)(F)F)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C18H17ClF3N3O3/c19-10-6-9-7-11(15(26)23-8-18(20,21)22)28-14(9)12-13(10)24-16(27)25-17(12)4-2-1-3-5-17/h6-7H,1-5,8H2,(H,23,26)(H2,24,25,27)
InChIKeyZUGIXAKYENMZNH-UHFFFAOYSA-N
MW415.80 g/mol
LogP4.67
Rot. Bonds2

About 5-chloro-7-oxo-N-(2,2,2-trifluoroethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

5-chloro-7-oxo-N-(2,2,2-trifluoroethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137415864) has the molecular formula C18H17ClF3N3O3 and a molecular weight of 415.80 g/mol. Its IUPAC name is 5-chloro-7-oxo-N-(2,2,2-trifluoroethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-7-oxo-N-(2,2,2-trifluoroethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137415864
Molecular FormulaC18H17ClF3N3O3
Molecular Weight415.80 g/mol
Exact Mass415.09
IUPAC Name5-chloro-7-oxo-N-(2,2,2-trifluoroethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NCC(F)(F)F)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C18H17ClF3N3O3/c19-10-6-9-7-11(15(26)23-8-18(20,21)22)28-14(9)12-13(10)24-16(27)25-17(12)4-2-1-3-5-17/h6-7H,1-5,8H2,(H,23,26)(H2,24,25,27)
InChIKeyZUGIXAKYENMZNH-UHFFFAOYSA-N
XLogP4.67
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-oxo-N-(2,2,2-trifluoroethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-7-oxo-N-(2,2,2-trifluoroethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137415864) is 5-chloro-7-oxo-N-(2,2,2-trifluoroethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-7-oxo-N-(2,2,2-trifluoroethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-7-oxo-N-(2,2,2-trifluoroethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is O=C1Nc2c(Cl)cc3cc(C(=O)NCC(F)(F)F)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-7-oxo-N-(2,2,2-trifluoroethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is ZUGIXAKYENMZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O3/c19-10-6-9-7-11(15(26)23-8-18(20,21)22)28-14(9)12-13(10)24-16(27)25-17(12)4-2-1-3-5-17/h6-7H,1-5,8H2,(H,23,26)(H2,24,25,27).
What are the key properties of 5-chloro-7-oxo-N-(2,2,2-trifluoroethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-7-oxo-N-(2,2,2-trifluoroethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 415.80 g/mol, XLogP of 4.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-oxo-N-(2,2,2-trifluoroethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137415864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).