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

C27H20ClN3O4 — CID 98452680

IUPAC(1S,11R,12S,16S)-14-(4-chlorophenyl)-11-(4-methoxybenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCOc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1
InChIInChI=1S/C27H20ClN3O4/c1-35-19-12-6-15(7-13-19)25(32)24-22-21(23-20-5-3-2-4-16(20)14-29-31(23)24)26(33)30(27(22)34)18-10-8-17(28)9-11-18/h2-14,21-24H,1H3/t21-,22-,23+,24+/m0/s1
InChIKeyZYGOTKFLKXJDRS-CJRSTVEYSA-N
MW485.93 g/mol
LogP4.11
Rot. Bonds4

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

(1S,11R,12S,16S)-14-(4-chlorophenyl)-11-(4-methoxybenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 98452680) has the molecular formula C27H20ClN3O4 and a molecular weight of 485.93 g/mol. Its IUPAC name is (1S,11R,12S,16S)-14-(4-chlorophenyl)-11-(4-methoxybenzoyl)-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,11R,12S,16S)-14-(4-chlorophenyl)-11-(4-methoxybenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID98452680
Molecular FormulaC27H20ClN3O4
Molecular Weight485.93 g/mol
Exact Mass485.11
IUPAC Name(1S,11R,12S,16S)-14-(4-chlorophenyl)-11-(4-methoxybenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCOc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1
InChIInChI=1S/C27H20ClN3O4/c1-35-19-12-6-15(7-13-19)25(32)24-22-21(23-20-5-3-2-4-16(20)14-29-31(23)24)26(33)30(27(22)34)18-10-8-17(28)9-11-18/h2-14,21-24H,1H3/t21-,22-,23+,24+/m0/s1
InChIKeyZYGOTKFLKXJDRS-CJRSTVEYSA-N
XLogP4.11
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,11R,12S,16S)-14-(4-chlorophenyl)-11-(4-methoxybenzoyl)-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

(11S,12R,16S)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 12005737
(1S,11R,12S,16S)-14-(2-fluorophenyl)-11-(4-methoxybenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98452677
(1R,11S,12R,16R)-14-(3-fluorophenyl)-11-(4-methoxybenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124817067
(1R,11S,12R,16R)-14-(2,5-dimethoxyphenyl)-11-(4-methoxybenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124819479
methyl 2-[(1S,11R,12S,16S)-11-(4-methoxybenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate
CID 51444444
methyl 2-[(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate
CID 51576470
(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
(1S,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 40817450
11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3746148
(1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100856720
(1S,11S,12S,16S)-11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 51444481
11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 4220452

Frequently Asked Questions

What is the IUPAC name of (1S,11R,12S,16S)-14-(4-chlorophenyl)-11-(4-methoxybenzoyl)-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,11R,12S,16S)-14-(4-chlorophenyl)-11-(4-methoxybenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 98452680) is (1S,11R,12S,16S)-14-(4-chlorophenyl)-11-(4-methoxybenzoyl)-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,11R,12S,16S)-14-(4-chlorophenyl)-11-(4-methoxybenzoyl)-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,11R,12S,16S)-14-(4-chlorophenyl)-11-(4-methoxybenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1.
What is the InChIKey of (1S,11R,12S,16S)-14-(4-chlorophenyl)-11-(4-methoxybenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is ZYGOTKFLKXJDRS-CJRSTVEYSA-N. The full InChI is InChI=1S/C27H20ClN3O4/c1-35-19-12-6-15(7-13-19)25(32)24-22-21(23-20-5-3-2-4-16(20)14-29-31(23)24)26(33)30(27(22)34)18-10-8-17(28)9-11-18/h2-14,21-24H,1H3/t21-,22-,23+,24+/m0/s1.
What are the key properties of (1S,11R,12S,16S)-14-(4-chlorophenyl)-11-(4-methoxybenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1S,11R,12S,16S)-14-(4-chlorophenyl)-11-(4-methoxybenzoyl)-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 485.93 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,12S,16S)-14-(4-chlorophenyl)-11-(4-methoxybenzoyl)-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 98452680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).