(8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione

C17H14BrFN2O2 — CID 57271317

IUPAC(8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
SMILESCN1CC2=C(C1=O)[C@H](c1ccc(F)c(Br)c1)C1C(=O)CCC1=N2
InChIInChI=1S/C17H14BrFN2O2/c1-21-7-12-16(17(21)23)14(8-2-3-10(19)9(18)6-8)15-11(20-12)4-5-13(15)22/h2-3,6,14-15H,4-5,7H2,1H3/t14-,15?/m1/s1
InChIKeyMOSGLCCMWSIABV-GICMACPYSA-N
MW377.21 g/mol
LogP2.83
Rot. Bonds1

About (8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione

(8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione (PubChem CID 57271317) has the molecular formula C17H14BrFN2O2 and a molecular weight of 377.21 g/mol. Its IUPAC name is (8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione.

Molecular Properties

Compound Name(8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
PubChem CID57271317
Molecular FormulaC17H14BrFN2O2
Molecular Weight377.21 g/mol
Exact Mass376.02
IUPAC Name(8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
SMILESCN1CC2=C(C1=O)[C@H](c1ccc(F)c(Br)c1)C1C(=O)CCC1=N2
InChIInChI=1S/C17H14BrFN2O2/c1-21-7-12-16(17(21)23)14(8-2-3-10(19)9(18)6-8)15-11(20-12)4-5-13(15)22/h2-3,6,14-15H,4-5,7H2,1H3/t14-,15?/m1/s1
InChIKeyMOSGLCCMWSIABV-GICMACPYSA-N
XLogP2.83
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione with MolForge

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Related Compounds

(9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,5,6,7,8a,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
CID 57137268
8-(3-bromo-4-fluorophenyl)-4-tert-butyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
CID 91564387
10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione
CID 91159188
8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
CID 57276296
methyl (4R)-4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91371746
5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione
CID 57039057
8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
CID 57232105
9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one
CID 91521264
8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one
CID 10202753
10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one
CID 90766230
(8S)-8-(3-bromo-4-methylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
CID 91095271
(8S)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
CID 91224990

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione?
The IUPAC name of (8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione (CID 57271317) is (8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione.
What is the SMILES notation for (8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione?
The canonical SMILES for (8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione is CN1CC2=C(C1=O)[C@H](c1ccc(F)c(Br)c1)C1C(=O)CCC1=N2.
What is the InChIKey of (8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione?
The InChIKey is MOSGLCCMWSIABV-GICMACPYSA-N. The full InChI is InChI=1S/C17H14BrFN2O2/c1-21-7-12-16(17(21)23)14(8-2-3-10(19)9(18)6-8)15-11(20-12)4-5-13(15)22/h2-3,6,14-15H,4-5,7H2,1H3/t14-,15?/m1/s1.
What are the key properties of (8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione?
(8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione has a molecular weight of 377.21 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione is sourced from PubChem (CID 57271317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).