(13S)-8-(2-bromophenyl)-3,5,10,10-tetramethyl-13-(5-methylfuran-2-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

C24H24BrN3O4 — CID 95060005

IUPAC(13S)-8-(2-bromophenyl)-3,5,10,10-tetramethyl-13-(5-methylfuran-2-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCc1ccc([C@H]2OCC(C)(C)n3c(-c4ccccc4Br)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIInChI=1S/C24H24BrN3O4/c1-13-10-11-16(32-13)21-20-19-17(22(29)27(5)23(30)26(19)4)18(14-8-6-7-9-15(14)25)28(20)24(2,3)12-31-21/h6-11,21H,12H2,1-5H3/t21-/m1/s1
InChIKeyRCDYGNHCMFWUTB-OAQYLSRUSA-N
MW498.38 g/mol
LogP4.22
Rot. Bonds2

About (13S)-8-(2-bromophenyl)-3,5,10,10-tetramethyl-13-(5-methylfuran-2-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

(13S)-8-(2-bromophenyl)-3,5,10,10-tetramethyl-13-(5-methylfuran-2-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (PubChem CID 95060005) has the molecular formula C24H24BrN3O4 and a molecular weight of 498.38 g/mol. Its IUPAC name is (13S)-8-(2-bromophenyl)-3,5,10,10-tetramethyl-13-(5-methylfuran-2-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

Molecular Properties

Compound Name(13S)-8-(2-bromophenyl)-3,5,10,10-tetramethyl-13-(5-methylfuran-2-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
PubChem CID95060005
Molecular FormulaC24H24BrN3O4
Molecular Weight498.38 g/mol
Exact Mass497.10
IUPAC Name(13S)-8-(2-bromophenyl)-3,5,10,10-tetramethyl-13-(5-methylfuran-2-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCc1ccc([C@H]2OCC(C)(C)n3c(-c4ccccc4Br)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIInChI=1S/C24H24BrN3O4/c1-13-10-11-16(32-13)21-20-19-17(22(29)27(5)23(30)26(19)4)18(14-8-6-7-9-15(14)25)28(20)24(2,3)12-31-21/h6-11,21H,12H2,1-5H3/t21-/m1/s1
InChIKeyRCDYGNHCMFWUTB-OAQYLSRUSA-N
XLogP4.22
TPSA71.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (13S)-8-(2-bromophenyl)-3,5,10,10-tetramethyl-13-(5-methylfuran-2-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(13R)-13-(2-hydroxyphenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067481
13-(2-fluorophenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044197
3,5,10,10-tetramethyl-8-(4-methylphenyl)-13-thiophen-2-yl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044190
(13S)-13-(4-ethylphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 95059790
(13R)-13-(2-hydroxyphenyl)-8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067376
(13R)-13-(3-hydroxyphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 40986658
13-(2,4-dihydroxyphenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4900332
13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044485
(13R)-13-(4-chlorophenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 93039721
13-(3,4-dihydroxyphenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4893794
(13S)-3,5,10,10-tetramethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41029355
8-(4-chlorophenyl)-13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 23610136

Frequently Asked Questions

What is the IUPAC name of (13S)-8-(2-bromophenyl)-3,5,10,10-tetramethyl-13-(5-methylfuran-2-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The IUPAC name of (13S)-8-(2-bromophenyl)-3,5,10,10-tetramethyl-13-(5-methylfuran-2-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (CID 95060005) is (13S)-8-(2-bromophenyl)-3,5,10,10-tetramethyl-13-(5-methylfuran-2-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.
What is the SMILES notation for (13S)-8-(2-bromophenyl)-3,5,10,10-tetramethyl-13-(5-methylfuran-2-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The canonical SMILES for (13S)-8-(2-bromophenyl)-3,5,10,10-tetramethyl-13-(5-methylfuran-2-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is Cc1ccc([C@H]2OCC(C)(C)n3c(-c4ccccc4Br)c4c(=O)n(C)c(=O)n(C)c4c32)o1.
What is the InChIKey of (13S)-8-(2-bromophenyl)-3,5,10,10-tetramethyl-13-(5-methylfuran-2-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The InChIKey is RCDYGNHCMFWUTB-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24BrN3O4/c1-13-10-11-16(32-13)21-20-19-17(22(29)27(5)23(30)26(19)4)18(14-8-6-7-9-15(14)25)28(20)24(2,3)12-31-21/h6-11,21H,12H2,1-5H3/t21-/m1/s1.
What are the key properties of (13S)-8-(2-bromophenyl)-3,5,10,10-tetramethyl-13-(5-methylfuran-2-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
(13S)-8-(2-bromophenyl)-3,5,10,10-tetramethyl-13-(5-methylfuran-2-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione has a molecular weight of 498.38 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-8-(2-bromophenyl)-3,5,10,10-tetramethyl-13-(5-methylfuran-2-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is sourced from PubChem (CID 95060005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).