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

C19H16BrFN2O4 — CID 98168256

IUPACmethyl (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
SMILESCOC(=O)c1ccc2c(c1)[C@H]1C[C@](C)(O2)N(c2ccc(Br)cc2F)C(=O)N1
InChIInChI=1S/C19H16BrFN2O4/c1-19-9-14(12-7-10(17(24)26-2)3-6-16(12)27-19)22-18(25)23(19)15-5-4-11(20)8-13(15)21/h3-8,14H,9H2,1-2H3,(H,22,25)/t14-,19+/m1/s1
InChIKeyWPZCJORSDKRJEI-KUHUBIRLSA-N
MW435.25 g/mol
LogP4.14
Rot. Bonds2

About 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

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 (PubChem CID 98168256) has the molecular formula C19H16BrFN2O4 and a molecular weight of 435.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID98168256
Molecular FormulaC19H16BrFN2O4
Molecular Weight435.25 g/mol
Exact Mass434.03
IUPAC Namemethyl (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
SMILESCOC(=O)c1ccc2c(c1)[C@H]1C[C@](C)(O2)N(c2ccc(Br)cc2F)C(=O)N1
InChIInChI=1S/C19H16BrFN2O4/c1-19-9-14(12-7-10(17(24)26-2)3-6-16(12)27-19)22-18(25)23(19)15-5-4-11(20)8-13(15)21/h3-8,14H,9H2,1-2H3,(H,22,25)/t14-,19+/m1/s1
InChIKeyWPZCJORSDKRJEI-KUHUBIRLSA-N
XLogP4.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.25
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
(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
methyl (1S,9R)-10-(4-methoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 51017554
methyl 10-(3-fluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 18579314
methyl 10-(3,5-dimethylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 18579323
methyl (1R,9R)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 7386362
methyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 98168219
methyl (1R,9S)-10-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 98168225
methyl 10-(3-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 16823408
methyl (1S,9R)-10-(3-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 51021118
methyl (1R,9S)-9-methyl-11-oxo-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 98168234

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc2c(c1)[C@H]1C[C@](C)(O2)N(c2ccc(Br)cc2F)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is WPZCJORSDKRJEI-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H16BrFN2O4/c1-19-9-14(12-7-10(17(24)26-2)3-6-16(12)27-19)22-18(25)23(19)15-5-4-11(20)8-13(15)21/h3-8,14H,9H2,1-2H3,(H,22,25)/t14-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 435.25 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98168256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).