5-chloro-2-[(2,2,2-trifluoroethylamino)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one

C17H18ClF3N4O2 — CID 137415935

IUPAC5-chloro-2-[(2,2,2-trifluoroethylamino)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3nc(CNCC(F)(F)F)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C17H18ClF3N4O2/c18-9-6-10-14(27-11(23-10)7-22-8-17(19,20)21)12-13(9)24-15(26)25-16(12)4-2-1-3-5-16/h6,22H,1-5,7-8H2,(H2,24,25,26)
InChIKeyGQMNBSMLPDTZHE-UHFFFAOYSA-N
MW402.80 g/mol
LogP4.43
Rot. Bonds3

About 5-chloro-2-[(2,2,2-trifluoroethylamino)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[(2,2,2-trifluoroethylamino)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415935) has the molecular formula C17H18ClF3N4O2 and a molecular weight of 402.80 g/mol. Its IUPAC name is 5-chloro-2-[(2,2,2-trifluoroethylamino)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[(2,2,2-trifluoroethylamino)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415935
Molecular FormulaC17H18ClF3N4O2
Molecular Weight402.80 g/mol
Exact Mass402.11
IUPAC Name5-chloro-2-[(2,2,2-trifluoroethylamino)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3nc(CNCC(F)(F)F)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C17H18ClF3N4O2/c18-9-6-10-14(27-11(23-10)7-22-8-17(19,20)21)12-13(9)24-15(26)25-16(12)4-2-1-3-5-16/h6,22H,1-5,7-8H2,(H2,24,25,26)
InChIKeyGQMNBSMLPDTZHE-UHFFFAOYSA-N
XLogP4.43
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-chloro-2-[(2,2,2-trifluoroethylamino)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2,2,2-trifluoroethylamino)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[(2,2,2-trifluoroethylamino)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415935) is 5-chloro-2-[(2,2,2-trifluoroethylamino)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[(2,2,2-trifluoroethylamino)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[(2,2,2-trifluoroethylamino)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3nc(CNCC(F)(F)F)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-[(2,2,2-trifluoroethylamino)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is GQMNBSMLPDTZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O2/c18-9-6-10-14(27-11(23-10)7-22-8-17(19,20)21)12-13(9)24-15(26)25-16(12)4-2-1-3-5-16/h6,22H,1-5,7-8H2,(H2,24,25,26).
What are the key properties of 5-chloro-2-[(2,2,2-trifluoroethylamino)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[(2,2,2-trifluoroethylamino)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 402.80 g/mol, XLogP of 4.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2,2,2-trifluoroethylamino)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).