(2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

About (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

(2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6641204) has the molecular formula C24H24BrN3O5 and a molecular weight of 514.38 g/mol. Its IUPAC name is (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

Compound Name	(2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
PubChem CID	6641204
Molecular Formula	C24H24BrN3O5
Molecular Weight	514.38 g/mol
Exact Mass	513.09
IUPAC Name	(2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILES	CC1=C(C)C(=O)[C@@]2(C)[C@@H](c3cc(Br)ccc3O)C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]2C1=O
InChI	InChI=1S/C24H24BrN3O5/c1-11-12(2)21(31)24(3)16(20(11)30)10-17-14(19(24)15-9-13(25)5-6-18(15)29)7-8-27-22(32)26(4)23(33)28(17)27/h5-7,9,16-17,19,29H,8,10H2,1-4H3/t16-,17+,19+,24+/m0/s1
InChIKey	VVURBRDGQJFXBI-SPMMERNZSA-N
XLogP	2.60
TPSA	103.30 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	1
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.38
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The IUPAC name of (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6641204) is (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

What is the SMILES notation for (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The canonical SMILES for (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is CC1=C(C)C(=O)[C@@]2(C)[C@@H](c3cc(Br)ccc3O)C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]2C1=O.

What is the InChIKey of (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The InChIKey is VVURBRDGQJFXBI-SPMMERNZSA-N. The full InChI is InChI=1S/C24H24BrN3O5/c1-11-12(2)21(31)24(3)16(20(11)30)10-17-14(19(24)15-9-13(25)5-6-18(15)29)7-8-27-22(32)26(4)23(33)28(17)27/h5-7,9,16-17,19,29H,8,10H2,1-4H3/t16-,17+,19+,24+/m0/s1.

What are the key properties of (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

(2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 514.38 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 6641204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).