(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

C23H27BrN2O3 — CID 100860148

IUPAC(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
SMILESCC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]2[C@H]2C=Cc3cc(Br)ccc3N21
InChIInChI=1S/C23H27BrN2O3/c1-22(2,3)19(27)18-17-16(20(28)26(21(17)29)23(4,5)6)15-9-7-12-11-13(24)8-10-14(12)25(15)18/h7-11,15-18H,1-6H3/t15-,16+,17-,18+/m1/s1
InChIKeyMUXVMEHGVBWLCR-XDNAFOTISA-N
MW459.38 g/mol
LogP4.05
Rot. Bonds1

About (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

(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 (PubChem CID 100860148) has the molecular formula C23H27BrN2O3 and a molecular weight of 459.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100860148
Molecular FormulaC23H27BrN2O3
Molecular Weight459.38 g/mol
Exact Mass458.12
IUPAC Name(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
SMILESCC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]2[C@H]2C=Cc3cc(Br)ccc3N21
InChIInChI=1S/C23H27BrN2O3/c1-22(2,3)19(27)18-17-16(20(28)26(21(17)29)23(4,5)6)15-9-7-12-11-13(24)8-10-14(12)25(15)18/h7-11,15-18H,1-6H3/t15-,16+,17-,18+/m1/s1
InChIKeyMUXVMEHGVBWLCR-XDNAFOTISA-N
XLogP4.05
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(10R,11S,15S,16S)-16-acetyl-13-tert-butyl-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51458806
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
(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
(10S,11R,15S,16R)-13-tert-butyl-16-(2-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124823681
(10R,11R,15S,16R)-13-tert-butyl-16-(2-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124823679
(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
(10R,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124812993
(10S,11R,15R,16S)-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 51450155

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]2[C@H]2C=Cc3cc(Br)ccc3N21.
What is the InChIKey of (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?
The InChIKey is MUXVMEHGVBWLCR-XDNAFOTISA-N. The full InChI is InChI=1S/C23H27BrN2O3/c1-22(2,3)19(27)18-17-16(20(28)26(21(17)29)23(4,5)6)15-9-7-12-11-13(24)8-10-14(12)25(15)18/h7-11,15-18H,1-6H3/t15-,16+,17-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 459.38 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100860148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).