(1S,11S,12R,16R)-14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C24H22ClN3O3 — CID 124825459

IUPAC(1S,11S,12R,16R)-14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12
InChIInChI=1S/C24H22ClN3O3/c1-24(2,3)21(29)20-18-17(19-14-9-5-4-8-13(14)12-26-28(19)20)22(30)27(23(18)31)16-11-7-6-10-15(16)25/h4-12,17-20H,1-3H3/t17-,18-,19-,20+/m1/s1
InChIKeyMVBFBZGUDXDXJB-WTGUMLROSA-N
MW435.91 g/mol
LogP3.83
Rot. Bonds2

About (1S,11S,12R,16R)-14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11S,12R,16R)-14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 124825459) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is (1S,11S,12R,16R)-14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name(1S,11S,12R,16R)-14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID124825459
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Name(1S,11S,12R,16R)-14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12
InChIInChI=1S/C24H22ClN3O3/c1-24(2,3)21(29)20-18-17(19-14-9-5-4-8-13(14)12-26-28(19)20)22(30)27(23(18)31)16-11-7-6-10-15(16)25/h4-12,17-20H,1-3H3/t17-,18-,19-,20+/m1/s1
InChIKeyMVBFBZGUDXDXJB-WTGUMLROSA-N
XLogP3.83
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,11S,12R,16R)-14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-9,10,14-triazatetracyclo[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-(2,2-dimethylpropanoyl)-14-(2-methoxyphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3849779
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
11-(2,2-dimethylpropanoyl)-14-(4-methylphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3587362
(1S,11S,12R,16R)-11-(2,2-dimethylpropanoyl)-14-(4-methylphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6579862
(1S,11R,12S,16R)-11-(2,2-dimethylpropanoyl)-14-(4-methylphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 11906403
(1R,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(2-chlorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124787578
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
11-(2,2-dimethylpropanoyl)-14-naphthalen-2-yl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3493228
(1S,11S,12R,16R)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124824771
(1S,11S,12S,16S)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98456952
(1R,11S,12R,16S)-11-benzoyl-14-(2,4-dichlorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124802500
(1S,11R,12S,16R)-14-(2,4-dichlorophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 27858747

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12R,16R)-14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of (1S,11S,12R,16R)-14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 124825459) is (1S,11S,12R,16R)-14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-9,10,14-triazatetracyclo[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,16R)-14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for (1S,11S,12R,16R)-14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12.
What is the InChIKey of (1S,11S,12R,16R)-14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is MVBFBZGUDXDXJB-WTGUMLROSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-24(2,3)21(29)20-18-17(19-14-9-5-4-8-13(14)12-26-28(19)20)22(30)27(23(18)31)16-11-7-6-10-15(16)25/h4-12,17-20H,1-3H3/t17-,18-,19-,20+/m1/s1.
What are the key properties of (1S,11S,12R,16R)-14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1S,11S,12R,16R)-14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 435.91 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,12R,16R)-14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 124825459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).