(1R,9S)-4-bromo-10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C18H16BrFN2O3 — CID 98174053

IUPAC(1R,9S)-4-bromo-10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cc(Br)cc2c1O[C@@]1(C)C[C@H]2NC(=O)N1c1ccc(F)cc1
InChIInChI=1S/C18H16BrFN2O3/c1-18-9-14(13-7-10(19)8-15(24-2)16(13)25-18)21-17(23)22(18)12-5-3-11(20)4-6-12/h3-8,14H,9H2,1-2H3,(H,21,23)/t14-,18+/m1/s1
InChIKeyLHUMMILDBPXYSL-KDOFPFPSSA-N
MW407.24 g/mol
LogP4.37
Rot. Bonds2

About (1R,9S)-4-bromo-10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1R,9S)-4-bromo-10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 98174053) has the molecular formula C18H16BrFN2O3 and a molecular weight of 407.24 g/mol. Its IUPAC name is (1R,9S)-4-bromo-10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1R,9S)-4-bromo-10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID98174053
Molecular FormulaC18H16BrFN2O3
Molecular Weight407.24 g/mol
Exact Mass406.03
IUPAC Name(1R,9S)-4-bromo-10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cc(Br)cc2c1O[C@@]1(C)C[C@H]2NC(=O)N1c1ccc(F)cc1
InChIInChI=1S/C18H16BrFN2O3/c1-18-9-14(13-7-10(19)8-15(24-2)16(13)25-18)21-17(23)22(18)12-5-3-11(20)4-6-12/h3-8,14H,9H2,1-2H3,(H,21,23)/t14-,18+/m1/s1
InChIKeyLHUMMILDBPXYSL-KDOFPFPSSA-N
XLogP4.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,9S)-4-bromo-10-(4-fluorophenyl)-6-methoxy-9-methyl-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 (1R,9S)-4-bromo-10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1R,9S)-4-bromo-10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 98174053) is (1R,9S)-4-bromo-10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1R,9S)-4-bromo-10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1R,9S)-4-bromo-10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is COc1cc(Br)cc2c1O[C@@]1(C)C[C@H]2NC(=O)N1c1ccc(F)cc1.
What is the InChIKey of (1R,9S)-4-bromo-10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is LHUMMILDBPXYSL-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H16BrFN2O3/c1-18-9-14(13-7-10(19)8-15(24-2)16(13)25-18)21-17(23)22(18)12-5-3-11(20)4-6-12/h3-8,14H,9H2,1-2H3,(H,21,23)/t14-,18+/m1/s1.
What are the key properties of (1R,9S)-4-bromo-10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1R,9S)-4-bromo-10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 407.24 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-bromo-10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 98174053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).