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

C27H19BrN2O3 — CID 100890734

IUPAC(10S,11R,15R,16S)-16-benzoyl-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESO=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N12
InChIInChI=1S/C27H19BrN2O3/c28-18-11-13-19(14-12-18)29-26(32)22-21-15-10-16-6-4-5-9-20(16)30(21)24(23(22)27(29)33)25(31)17-7-2-1-3-8-17/h1-15,21-24H/t21-,22-,23+,24-/m0/s1
InChIKeyQDWUELUSHACREB-XQUALCHDSA-N
MW499.36 g/mol
LogP4.72
Rot. Bonds3

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

(10S,11R,15R,16S)-16-benzoyl-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 100890734) has the molecular formula C27H19BrN2O3 and a molecular weight of 499.36 g/mol. Its IUPAC name is (10S,11R,15R,16S)-16-benzoyl-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

Compound Name(10S,11R,15R,16S)-16-benzoyl-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
PubChem CID100890734
Molecular FormulaC27H19BrN2O3
Molecular Weight499.36 g/mol
Exact Mass498.06
IUPAC Name(10S,11R,15R,16S)-16-benzoyl-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESO=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N12
InChIInChI=1S/C27H19BrN2O3/c28-18-11-13-19(14-12-18)29-26(32)22-21-15-10-16-6-4-5-9-20(16)30(21)24(23(22)27(29)33)25(31)17-7-2-1-3-8-17/h1-15,21-24H/t21-,22-,23+,24-/m0/s1
InChIKeyQDWUELUSHACREB-XQUALCHDSA-N
XLogP4.72
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10S,11R,15R,16S)-16-benzoyl-13-(4-bromophenyl)-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

(10R,11S,15S,16S)-16-benzoyl-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98166939
(10S,11S,15R,16S)-16-(4-bromobenzoyl)-13-phenyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98165835
(10S,11R,15R,16S)-16-benzoyl-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 40907344
16-benzoyl-13-(4-chlorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3774989
13-(4-bromophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3743302
(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
(10R,11R,15R,16S)-16-(4-bromobenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 6582698
16-(4-methoxybenzoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3272272
[4-[(10S,11S,15R,16S)-13-(4-acetyloxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate
CID 100845746
16-(4-chlorobenzoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3824072
(10R,11R,15S,16R)-13-(4-acetylphenyl)-16-(4-bromobenzoyl)-4-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124828526
[4-[(10R,11R,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate
CID 6585218

Frequently Asked Questions

What is the IUPAC name of (10S,11R,15R,16S)-16-benzoyl-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The IUPAC name of (10S,11R,15R,16S)-16-benzoyl-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 100890734) is (10S,11R,15R,16S)-16-benzoyl-13-(4-bromophenyl)-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 (10S,11R,15R,16S)-16-benzoyl-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The canonical SMILES for (10S,11R,15R,16S)-16-benzoyl-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N12.
What is the InChIKey of (10S,11R,15R,16S)-16-benzoyl-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The InChIKey is QDWUELUSHACREB-XQUALCHDSA-N. The full InChI is InChI=1S/C27H19BrN2O3/c28-18-11-13-19(14-12-18)29-26(32)22-21-15-10-16-6-4-5-9-20(16)30(21)24(23(22)27(29)33)25(31)17-7-2-1-3-8-17/h1-15,21-24H/t21-,22-,23+,24-/m0/s1.
What are the key properties of (10S,11R,15R,16S)-16-benzoyl-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
(10S,11R,15R,16S)-16-benzoyl-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 499.36 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11R,15R,16S)-16-benzoyl-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 100890734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).