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

C21H15ClN2O3 — CID 6357016

IUPAC(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESO=C1NC(=O)[C@H]2[C@@H]1[C@@H](C(=O)c1ccc(Cl)cc1)N1C=Cc3ccccc3[C@H]21
InChIInChI=1S/C21H15ClN2O3/c22-13-7-5-12(6-8-13)19(25)18-16-15(20(26)23-21(16)27)17-14-4-2-1-3-11(14)9-10-24(17)18/h1-10,15-18H,(H,23,26,27)/t15-,16+,17+,18-/m0/s1
InChIKeyMFTCLTLWWTWMKF-MLHJIOFPSA-N
MW378.82 g/mol
LogP2.82
Rot. Bonds2

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

(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 6357016) has the molecular formula C21H15ClN2O3 and a molecular weight of 378.82 g/mol. Its IUPAC name is (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID6357016
Molecular FormulaC21H15ClN2O3
Molecular Weight378.82 g/mol
Exact Mass378.08
IUPAC Name(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESO=C1NC(=O)[C@H]2[C@@H]1[C@@H](C(=O)c1ccc(Cl)cc1)N1C=Cc3ccccc3[C@H]21
InChIInChI=1S/C21H15ClN2O3/c22-13-7-5-12(6-8-13)19(25)18-16-15(20(26)23-21(16)27)17-14-4-2-1-3-11(14)9-10-24(17)18/h1-10,15-18H,(H,23,26,27)/t15-,16+,17+,18-/m0/s1
InChIKeyMFTCLTLWWTWMKF-MLHJIOFPSA-N
XLogP2.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-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

11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3721598
(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
(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
(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,11R,12S,16S)-14-(3-bromophenyl)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98452595
(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
(1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100883667
(1R,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 40995147
(1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 51671457
16-(4-chlorobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3744954
(1S,11S,12R,16R)-14-(4-chlorophenyl)-11-(3,4-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124798681
(2'S,3S,3'R,10'bR)-2',3'-bis(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98454374

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 6357016) is (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-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 (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C1NC(=O)[C@H]2[C@@H]1[C@@H](C(=O)c1ccc(Cl)cc1)N1C=Cc3ccccc3[C@H]21.
What is the InChIKey of (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is MFTCLTLWWTWMKF-MLHJIOFPSA-N. The full InChI is InChI=1S/C21H15ClN2O3/c22-13-7-5-12(6-8-13)19(25)18-16-15(20(26)23-21(16)27)17-14-4-2-1-3-11(14)9-10-24(17)18/h1-10,15-18H,(H,23,26,27)/t15-,16+,17+,18-/m0/s1.
What are the key properties of (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 378.82 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 6357016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).