(1R,11S,12R,16S)-11-benzoyl-14-(2-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C27H19ClN2O3 — CID 100824472

IUPAC(1R,11S,12R,16S)-11-benzoyl-14-(2-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESO=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12
InChIInChI=1S/C27H19ClN2O3/c28-19-12-6-7-13-20(19)30-26(32)21-22(27(30)33)24(25(31)17-9-2-1-3-10-17)29-15-14-16-8-4-5-11-18(16)23(21)29/h1-15,21-24H/t21-,22+,23-,24-/m0/s1
InChIKeyMWHNCJZHYQZQHH-KIHHCIJBSA-N
MW454.91 g/mol
LogP4.74
Rot. Bonds3

About (1R,11S,12R,16S)-11-benzoyl-14-(2-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1R,11S,12R,16S)-11-benzoyl-14-(2-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 100824472) has the molecular formula C27H19ClN2O3 and a molecular weight of 454.91 g/mol. Its IUPAC name is (1R,11S,12R,16S)-11-benzoyl-14-(2-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name(1R,11S,12R,16S)-11-benzoyl-14-(2-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID100824472
Molecular FormulaC27H19ClN2O3
Molecular Weight454.91 g/mol
Exact Mass454.11
IUPAC Name(1R,11S,12R,16S)-11-benzoyl-14-(2-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESO=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12
InChIInChI=1S/C27H19ClN2O3/c28-19-12-6-7-13-20(19)30-26(32)21-22(27(30)33)24(25(31)17-9-2-1-3-10-17)29-15-14-16-8-4-5-11-18(16)23(21)29/h1-15,21-24H/t21-,22+,23-,24-/m0/s1
InChIKeyMWHNCJZHYQZQHH-KIHHCIJBSA-N
XLogP4.74
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,11S,12R,16S)-11-benzoyl-14-(2-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione with MolForge

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Related Compounds

(1S,11S,12R,16R)-14-(2-chlorophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 92507068
(1S,11S,12R,16S)-11-benzoyl-14-naphthalen-1-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357548
14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3744749
(1R,11S,12R,16S)-11-(4-chlorobenzoyl)-14-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41033162
14-(2-chlorophenyl)-N-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3809752
11-benzoyl-14-(2-chlorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3846876
(1S,11S,12R,16S)-11-benzoyl-14-[4-chloro-3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357090
(1R,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98450923
(1R,11S,12R,16S)-14-(2,4-dichlorophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98148884
(1R,11S,12R,16S)-11-(2,4-dichlorobenzoyl)-14-(2-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 40964589
(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(4-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6356628
(1S,11R,12R,16S)-11-benzoyl-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41012190

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12R,16S)-11-benzoyl-14-(2-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of (1R,11S,12R,16S)-11-benzoyl-14-(2-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 100824472) is (1R,11S,12R,16S)-11-benzoyl-14-(2-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.
What is the SMILES notation for (1R,11S,12R,16S)-11-benzoyl-14-(2-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for (1R,11S,12R,16S)-11-benzoyl-14-(2-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12.
What is the InChIKey of (1R,11S,12R,16S)-11-benzoyl-14-(2-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is MWHNCJZHYQZQHH-KIHHCIJBSA-N. The full InChI is InChI=1S/C27H19ClN2O3/c28-19-12-6-7-13-20(19)30-26(32)21-22(27(30)33)24(25(31)17-9-2-1-3-10-17)29-15-14-16-8-4-5-11-18(16)23(21)29/h1-15,21-24H/t21-,22+,23-,24-/m0/s1.
What are the key properties of (1R,11S,12R,16S)-11-benzoyl-14-(2-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1R,11S,12R,16S)-11-benzoyl-14-(2-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 454.91 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,12R,16S)-11-benzoyl-14-(2-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 100824472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).