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

C24H22N2O3 — CID 6357781

IUPAC(1S,11S,12R,16S)-11-acetyl-14-(2-phenylethyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCC(=O)[C@@H]1[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
InChIInChI=1S/C24H22N2O3/c1-15(27)21-19-20(22-18-10-6-5-9-17(18)12-14-25(21)22)24(29)26(23(19)28)13-11-16-7-3-2-4-8-16/h2-10,12,14,19-22H,11,13H2,1H3/t19-,20+,21-,22-/m1/s1
InChIKeyXNWFJPNYSLRIKF-CIAFKFPVSA-N
MW386.45 g/mol
LogP2.83
Rot. Bonds4

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

(1S,11S,12R,16S)-11-acetyl-14-(2-phenylethyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 6357781) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is (1S,11S,12R,16S)-11-acetyl-14-(2-phenylethyl)-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-acetyl-14-(2-phenylethyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID6357781
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name(1S,11S,12R,16S)-11-acetyl-14-(2-phenylethyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCC(=O)[C@@H]1[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
InChIInChI=1S/C24H22N2O3/c1-15(27)21-19-20(22-18-10-6-5-9-17(18)12-14-25(21)22)24(29)26(23(19)28)13-11-16-7-3-2-4-8-16/h2-10,12,14,19-22H,11,13H2,1H3/t19-,20+,21-,22-/m1/s1
InChIKeyXNWFJPNYSLRIKF-CIAFKFPVSA-N
XLogP2.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,11S,12R,16S)-11-acetyl-14-(2-phenylethyl)-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-acetyl-14-(2-phenylethyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 4561938
(1S,11S,12R,16R)-11-acetyl-14-benzyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98893787
(1S,11R,12R,16S)-14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 2033749
14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3767036
(1S,11R,12R,16S)-11-acetyl-14-(4-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 2030456
11-acetyl-14-naphthalen-1-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3774314
(1S,11R,12R,16S)-11-acetyl-14-(4-acetylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 11874198
(1S,11S,12R,16S)-11-acetyl-14-(3,4-dimethylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357500
methyl 2-(11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)benzoate
CID 3831788
(1S,11S,12R,16S)-11-acetyl-14-(3-chloro-4-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357930
(1S,11R,12R,16S)-11-acetyl-14-(1,3-benzodioxol-5-yl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 7079333
(1S,11S,12R,16S)-14-benzyl-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357951

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12R,16S)-11-acetyl-14-(2-phenylethyl)-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-acetyl-14-(2-phenylethyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 6357781) is (1S,11S,12R,16S)-11-acetyl-14-(2-phenylethyl)-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-acetyl-14-(2-phenylethyl)-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-acetyl-14-(2-phenylethyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is CC(=O)[C@@H]1[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12.
What is the InChIKey of (1S,11S,12R,16S)-11-acetyl-14-(2-phenylethyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is XNWFJPNYSLRIKF-CIAFKFPVSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-15(27)21-19-20(22-18-10-6-5-9-17(18)12-14-25(21)22)24(29)26(23(19)28)13-11-16-7-3-2-4-8-16/h2-10,12,14,19-22H,11,13H2,1H3/t19-,20+,21-,22-/m1/s1.
What are the key properties of (1S,11S,12R,16S)-11-acetyl-14-(2-phenylethyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1S,11S,12R,16S)-11-acetyl-14-(2-phenylethyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 386.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,12R,16S)-11-acetyl-14-(2-phenylethyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 6357781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).