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

C17H13BrF2N2O2 — CID 51027955

IUPAC(1S,9R)-4-bromo-10-(2,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESC[C@@]12C[C@H](NC(=O)N1c1ccc(F)cc1F)c1cc(Br)ccc1O2
InChIInChI=1S/C17H13BrF2N2O2/c1-17-8-13(11-6-9(18)2-5-15(11)24-17)21-16(23)22(17)14-4-3-10(19)7-12(14)20/h2-7,13H,8H2,1H3,(H,21,23)/t13-,17+/m0/s1
InChIKeyMPFQMDIIOVBYBY-SUMWQHHRSA-N
MW395.20 g/mol
LogP4.50
Rot. Bonds1

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

(1S,9R)-4-bromo-10-(2,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 51027955) has the molecular formula C17H13BrF2N2O2 and a molecular weight of 395.20 g/mol. Its IUPAC name is (1S,9R)-4-bromo-10-(2,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1S,9R)-4-bromo-10-(2,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID51027955
Molecular FormulaC17H13BrF2N2O2
Molecular Weight395.20 g/mol
Exact Mass394.01
IUPAC Name(1S,9R)-4-bromo-10-(2,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESC[C@@]12C[C@H](NC(=O)N1c1ccc(F)cc1F)c1cc(Br)ccc1O2
InChIInChI=1S/C17H13BrF2N2O2/c1-17-8-13(11-6-9(18)2-5-15(11)24-17)21-16(23)22(17)14-4-3-10(19)7-12(14)20/h2-7,13H,8H2,1H3,(H,21,23)/t13-,17+/m0/s1
InChIKeyMPFQMDIIOVBYBY-SUMWQHHRSA-N
XLogP4.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,9R)-4-bromo-10-(2,4-difluorophenyl)-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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Related Compounds

(1S,9R)-4-bromo-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 51028964
4-bromo-10-(3,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 18579298
methyl (1R,9S)-10-(4-bromo-2-fluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 98168256
methyl (1R,9S)-10-(2,4-difluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 98168245
methyl (1R,9R)-10-(2,4-difluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 7386394
4-chloro-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 3598319
(1S,9R)-4-bromo-10-(2,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98046400
(1R,9S)-10-(4-bromo-2-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98197075
(1S,9R)-4-bromo-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98194644
(1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98168264
10-(3-bromophenyl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 22430234
3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid
CID 7183416

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-4-bromo-10-(2,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1S,9R)-4-bromo-10-(2,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 51027955) is (1S,9R)-4-bromo-10-(2,4-difluorophenyl)-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 (1S,9R)-4-bromo-10-(2,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1S,9R)-4-bromo-10-(2,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is C[C@@]12C[C@H](NC(=O)N1c1ccc(F)cc1F)c1cc(Br)ccc1O2.
What is the InChIKey of (1S,9R)-4-bromo-10-(2,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is MPFQMDIIOVBYBY-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H13BrF2N2O2/c1-17-8-13(11-6-9(18)2-5-15(11)24-17)21-16(23)22(17)14-4-3-10(19)7-12(14)20/h2-7,13H,8H2,1H3,(H,21,23)/t13-,17+/m0/s1.
What are the key properties of (1S,9R)-4-bromo-10-(2,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1S,9R)-4-bromo-10-(2,4-difluorophenyl)-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 395.20 g/mol, XLogP of 4.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-4-bromo-10-(2,4-difluorophenyl)-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 51027955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).