4-bromo-9-methyl-10-[3-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C28H23BrF3N3O3 — CID 170703073

IUPAC4-bromo-9-methyl-10-[3-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC12CC(NC(=O)N1c1cccc(C(=O)N3CCc4cccc(C(F)(F)F)c4C3)c1)c1cc(Br)ccc1O2
InChIInChI=1S/C28H23BrF3N3O3/c1-27-14-23(20-13-18(29)8-9-24(20)38-27)33-26(37)35(27)19-6-2-5-17(12-19)25(36)34-11-10-16-4-3-7-22(21(16)15-34)28(30,31)32/h2-9,12-13,23H,10-11,14-15H2,1H3,(H,33,37)
InChIKeyCSUKTFJSDMACIC-UHFFFAOYSA-N
MW586.41 g/mol
LogP6.44
Rot. Bonds2

About 4-bromo-9-methyl-10-[3-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

4-bromo-9-methyl-10-[3-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 170703073) has the molecular formula C28H23BrF3N3O3 and a molecular weight of 586.41 g/mol. Its IUPAC name is 4-bromo-9-methyl-10-[3-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name4-bromo-9-methyl-10-[3-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID170703073
Molecular FormulaC28H23BrF3N3O3
Molecular Weight586.41 g/mol
Exact Mass585.09
IUPAC Name4-bromo-9-methyl-10-[3-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC12CC(NC(=O)N1c1cccc(C(=O)N3CCc4cccc(C(F)(F)F)c4C3)c1)c1cc(Br)ccc1O2
InChIInChI=1S/C28H23BrF3N3O3/c1-27-14-23(20-13-18(29)8-9-24(20)38-27)33-26(37)35(27)19-6-2-5-17(12-19)25(36)34-11-10-16-4-3-7-22(21(16)15-34)28(30,31)32/h2-9,12-13,23H,10-11,14-15H2,1H3,(H,33,37)
InChIKeyCSUKTFJSDMACIC-UHFFFAOYSA-N
XLogP6.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.41
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-9-methyl-10-[3-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-9-methyl-10-[3-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 4-bromo-9-methyl-10-[3-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 170703073) is 4-bromo-9-methyl-10-[3-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 4-bromo-9-methyl-10-[3-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 4-bromo-9-methyl-10-[3-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CC12CC(NC(=O)N1c1cccc(C(=O)N3CCc4cccc(C(F)(F)F)c4C3)c1)c1cc(Br)ccc1O2.
What is the InChIKey of 4-bromo-9-methyl-10-[3-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is CSUKTFJSDMACIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrF3N3O3/c1-27-14-23(20-13-18(29)8-9-24(20)38-27)33-26(37)35(27)19-6-2-5-17(12-19)25(36)34-11-10-16-4-3-7-22(21(16)15-34)28(30,31)32/h2-9,12-13,23H,10-11,14-15H2,1H3,(H,33,37).
What are the key properties of 4-bromo-9-methyl-10-[3-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
4-bromo-9-methyl-10-[3-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 586.41 g/mol, XLogP of 6.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-9-methyl-10-[3-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 170703073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).