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

C27H22N2O4 — CID 664220

IUPAC(11S,12R,16S)-14-(2,4-dimethylphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C=CN2[C@@H]3C(=O)c2ccco2)c(C)c1
InChIInChI=1S/C27H22N2O4/c1-15-9-10-19(16(2)14-15)29-26(31)21-22(27(29)32)24(25(30)20-8-5-13-33-20)28-12-11-17-6-3-4-7-18(17)23(21)28/h3-14,21-24H,1-2H3/t21-,22+,23?,24-/m0/s1
InChIKeyKWKDINVTDZGBHV-UZLDWMDBSA-N
MW438.48 g/mol
LogP4.29
Rot. Bonds3

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

(11S,12R,16S)-14-(2,4-dimethylphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 664220) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is (11S,12R,16S)-14-(2,4-dimethylphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name(11S,12R,16S)-14-(2,4-dimethylphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID664220
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name(11S,12R,16S)-14-(2,4-dimethylphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C=CN2[C@@H]3C(=O)c2ccco2)c(C)c1
InChIInChI=1S/C27H22N2O4/c1-15-9-10-19(16(2)14-15)29-26(31)21-22(27(29)32)24(25(30)20-8-5-13-33-20)28-12-11-17-6-3-4-7-18(17)23(21)28/h3-14,21-24H,1-2H3/t21-,22+,23?,24-/m0/s1
InChIKeyKWKDINVTDZGBHV-UZLDWMDBSA-N
XLogP4.29
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (11S,12R,16S)-14-(2,4-dimethylphenyl)-11-(furan-2-carbonyl)-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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Frequently Asked Questions

What is the IUPAC name of (11S,12R,16S)-14-(2,4-dimethylphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of (11S,12R,16S)-14-(2,4-dimethylphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 664220) is (11S,12R,16S)-14-(2,4-dimethylphenyl)-11-(furan-2-carbonyl)-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 (11S,12R,16S)-14-(2,4-dimethylphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for (11S,12R,16S)-14-(2,4-dimethylphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C=CN2[C@@H]3C(=O)c2ccco2)c(C)c1.
What is the InChIKey of (11S,12R,16S)-14-(2,4-dimethylphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is KWKDINVTDZGBHV-UZLDWMDBSA-N. The full InChI is InChI=1S/C27H22N2O4/c1-15-9-10-19(16(2)14-15)29-26(31)21-22(27(29)32)24(25(30)20-8-5-13-33-20)28-12-11-17-6-3-4-7-18(17)23(21)28/h3-14,21-24H,1-2H3/t21-,22+,23?,24-/m0/s1.
What are the key properties of (11S,12R,16S)-14-(2,4-dimethylphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(11S,12R,16S)-14-(2,4-dimethylphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 438.48 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,12R,16S)-14-(2,4-dimethylphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 664220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).