2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine

C25H26F3N3O2 — CID 167153966

IUPAC2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine
SMILESCc1nc(NC(C)c2cccc(C(F)(F)F)c2C)c2cc3c(cc2n1)OCC1(CCC1)CO3
InChIInChI=1S/C25H26F3N3O2/c1-14-17(6-4-7-19(14)25(26,27)28)15(2)29-23-18-10-21-22(11-20(18)30-16(3)31-23)33-13-24(12-32-21)8-5-9-24/h4,6-7,10-11,15H,5,8-9,12-13H2,1-3H3,(H,29,30,31)
InChIKeySPTXJPVWXONZQM-UHFFFAOYSA-N
MW457.50 g/mol
LogP6.38
Rot. Bonds3

About 2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine

2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine (PubChem CID 167153966) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine.

Molecular Properties

Compound Name2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine
PubChem CID167153966
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine
SMILESCc1nc(NC(C)c2cccc(C(F)(F)F)c2C)c2cc3c(cc2n1)OCC1(CCC1)CO3
InChIInChI=1S/C25H26F3N3O2/c1-14-17(6-4-7-19(14)25(26,27)28)15(2)29-23-18-10-21-22(11-20(18)30-16(3)31-23)33-13-24(12-32-21)8-5-9-24/h4,6-7,10-11,15H,5,8-9,12-13H2,1-3H3,(H,29,30,31)
InChIKeySPTXJPVWXONZQM-UHFFFAOYSA-N
XLogP6.38
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine?
The IUPAC name of 2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine (CID 167153966) is 2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine.
What is the SMILES notation for 2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine?
The canonical SMILES for 2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine is Cc1nc(NC(C)c2cccc(C(F)(F)F)c2C)c2cc3c(cc2n1)OCC1(CCC1)CO3.
What is the InChIKey of 2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine?
The InChIKey is SPTXJPVWXONZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-14-17(6-4-7-19(14)25(26,27)28)15(2)29-23-18-10-21-22(11-20(18)30-16(3)31-23)33-13-24(12-32-21)8-5-9-24/h4,6-7,10-11,15H,5,8-9,12-13H2,1-3H3,(H,29,30,31).
What are the key properties of 2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine?
2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine has a molecular weight of 457.50 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine is sourced from PubChem (CID 167153966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).