(10R,11S,15R,16R)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C19H19BrN2O3 — CID 51451894

IUPAC(10R,11S,15R,16R)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCC(C)(C)C(=O)[C@H]1[C@@H]2C(=O)NC(=O)[C@@H]2[C@H]2C=Cc3cc(Br)ccc3N21
InChIInChI=1S/C19H19BrN2O3/c1-19(2,3)16(23)15-14-13(17(24)21-18(14)25)12-6-4-9-8-10(20)5-7-11(9)22(12)15/h4-8,12-15H,1-3H3,(H,21,24,25)/t12-,13-,14-,15-/m1/s1
InChIKeySQIIDXZKTKKGEG-KBUPBQIOSA-N
MW403.28 g/mol
LogP2.54
Rot. Bonds1

About (10R,11S,15R,16R)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10R,11S,15R,16R)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 51451894) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is (10R,11S,15R,16R)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

Compound Name(10R,11S,15R,16R)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
PubChem CID51451894
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC Name(10R,11S,15R,16R)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCC(C)(C)C(=O)[C@H]1[C@@H]2C(=O)NC(=O)[C@@H]2[C@H]2C=Cc3cc(Br)ccc3N21
InChIInChI=1S/C19H19BrN2O3/c1-19(2,3)16(23)15-14-13(17(24)21-18(14)25)12-6-4-9-8-10(20)5-7-11(9)22(12)15/h4-8,12-15H,1-3H3,(H,21,24,25)/t12-,13-,14-,15-/m1/s1
InChIKeySQIIDXZKTKKGEG-KBUPBQIOSA-N
XLogP2.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10R,11S,15R,16R)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione with MolForge

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Related Compounds

(10S,11R,15R,16S)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124771568
(10R,11S,15S,16S)-16-(2,2-dimethylpropanoyl)-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51451863
(10R,11R,15R,16S)-5-bromo-13-tert-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 100860148
(10S,11R,15S,16S)-5-bromo-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124823529
(10R,11R,15R,16S)-5-bromo-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51461101
16-(2,2-dimethylpropanoyl)-13-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 4890594
(1S,2S,3aR)-7-bromo-1-(2,2-dimethylpropanoyl)-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 2004781
7-bromo-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 4872450
(1S,2R,3aR)-7-bromo-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 98376640
(10R,11S,15S,16R)-16-(2,2-dimethylpropanoyl)-13-(4-fluorophenyl)-5-methoxy-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98451904
(10S,11R,15R,16R)-16-(4-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124787809
(10R,11S,15S,16S)-16-(4-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 7327936

Frequently Asked Questions

What is the IUPAC name of (10R,11S,15R,16R)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The IUPAC name of (10R,11S,15R,16R)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 51451894) is (10R,11S,15R,16R)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.
What is the SMILES notation for (10R,11S,15R,16R)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The canonical SMILES for (10R,11S,15R,16R)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is CC(C)(C)C(=O)[C@H]1[C@@H]2C(=O)NC(=O)[C@@H]2[C@H]2C=Cc3cc(Br)ccc3N21.
What is the InChIKey of (10R,11S,15R,16R)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The InChIKey is SQIIDXZKTKKGEG-KBUPBQIOSA-N. The full InChI is InChI=1S/C19H19BrN2O3/c1-19(2,3)16(23)15-14-13(17(24)21-18(14)25)12-6-4-9-8-10(20)5-7-11(9)22(12)15/h4-8,12-15H,1-3H3,(H,21,24,25)/t12-,13-,14-,15-/m1/s1.
What are the key properties of (10R,11S,15R,16R)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
(10R,11S,15R,16R)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 403.28 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11S,15R,16R)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 51451894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).