(10R,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(3-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C28H20BrN3O6 — CID 124824517

IUPAC(10R,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(3-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@H]3C=Cc4ccccc4N32)cc1Br
InChIInChI=1S/C28H20BrN3O6/c1-38-22-12-10-16(13-19(22)29)26(33)25-24-23(21-11-9-15-5-2-3-8-20(15)31(21)25)27(34)30(28(24)35)17-6-4-7-18(14-17)32(36)37/h2-14,21,23-25H,1H3/t21-,23+,24-,25+/m1/s1
InChIKeyMAIXRGDQKGBNEC-WUEDSLEZSA-N
MW574.39 g/mol
LogP4.64
Rot. Bonds5

About (10R,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(3-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10R,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(3-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 124824517) has the molecular formula C28H20BrN3O6 and a molecular weight of 574.39 g/mol. Its IUPAC name is (10R,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(3-nitrophenyl)-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)-16-(3-bromo-4-methoxybenzoyl)-13-(3-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
PubChem CID124824517
Molecular FormulaC28H20BrN3O6
Molecular Weight574.39 g/mol
Exact Mass573.05
IUPAC Name(10R,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(3-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@H]3C=Cc4ccccc4N32)cc1Br
InChIInChI=1S/C28H20BrN3O6/c1-38-22-12-10-16(13-19(22)29)26(33)25-24-23(21-11-9-15-5-2-3-8-20(15)31(21)25)27(34)30(28(24)35)17-6-4-7-18(14-17)32(36)37/h2-14,21,23-25H,1H3/t21-,23+,24-,25+/m1/s1
InChIKeyMAIXRGDQKGBNEC-WUEDSLEZSA-N
XLogP4.64
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.39
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (10R,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(3-nitrophenyl)-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)-16-(3-bromo-4-methoxybenzoyl)-13-(2-methyl-4-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98456082
(10S,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(3-chlorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124824518
16-(3-bromo-4-methoxybenzoyl)-13-(3-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3294031
(10R,11S,15S,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98456841
(10S,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-naphthalen-2-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124822882
(10R,11S,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124536305
(10S,11S,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(2-chlorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 100872316
(10R,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-16-(3-bromo-4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124824611
(10R,11S,15S,16R)-N-(2,5-dimethoxyphenyl)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
CID 98495844
(1S,11R,12S,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98454650
(10S,11S,15R,16S)-16-(4-methoxybenzoyl)-13-(4-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 26916666
(4-benzoylphenyl) (10R,11S,15S,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
CID 98455783

Frequently Asked Questions

What is the IUPAC name of (10R,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(3-nitrophenyl)-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)-16-(3-bromo-4-methoxybenzoyl)-13-(3-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 124824517) is (10R,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(3-nitrophenyl)-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)-16-(3-bromo-4-methoxybenzoyl)-13-(3-nitrophenyl)-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)-16-(3-bromo-4-methoxybenzoyl)-13-(3-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@H]3C=Cc4ccccc4N32)cc1Br.
What is the InChIKey of (10R,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(3-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The InChIKey is MAIXRGDQKGBNEC-WUEDSLEZSA-N. The full InChI is InChI=1S/C28H20BrN3O6/c1-38-22-12-10-16(13-19(22)29)26(33)25-24-23(21-11-9-15-5-2-3-8-20(15)31(21)25)27(34)30(28(24)35)17-6-4-7-18(14-17)32(36)37/h2-14,21,23-25H,1H3/t21-,23+,24-,25+/m1/s1.
What are the key properties of (10R,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(3-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
(10R,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(3-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 574.39 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(3-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 124824517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).