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

C28H23ClN4O3 — CID 124793362

IUPAC(1R,11R,12R,16S)-N-(4-chlorophenyl)-14-(2,4-dimethylphenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=NN2[C@H]3C(=O)Nc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C28H23ClN4O3/c1-15-7-12-21(16(2)13-15)32-27(35)22-23(28(32)36)25(26(34)31-19-10-8-18(29)9-11-19)33-24(22)20-6-4-3-5-17(20)14-30-33/h3-14,22-25H,1-2H3,(H,31,34)/t22-,23+,24-,25+/m0/s1
InChIKeyGRWNEPCWOQKFMU-FQUZAXHOSA-N
MW498.97 g/mol
LogP4.47
Rot. Bonds3

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

(1R,11R,12R,16S)-N-(4-chlorophenyl)-14-(2,4-dimethylphenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 124793362) has the molecular formula C28H23ClN4O3 and a molecular weight of 498.97 g/mol. Its IUPAC name is (1R,11R,12R,16S)-N-(4-chlorophenyl)-14-(2,4-dimethylphenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

Compound Name(1R,11R,12R,16S)-N-(4-chlorophenyl)-14-(2,4-dimethylphenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
PubChem CID124793362
Molecular FormulaC28H23ClN4O3
Molecular Weight498.97 g/mol
Exact Mass498.15
IUPAC Name(1R,11R,12R,16S)-N-(4-chlorophenyl)-14-(2,4-dimethylphenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=NN2[C@H]3C(=O)Nc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C28H23ClN4O3/c1-15-7-12-21(16(2)13-15)32-27(35)22-23(28(32)36)25(26(34)31-19-10-8-18(29)9-11-19)33-24(22)20-6-4-3-5-17(20)14-30-33/h3-14,22-25H,1-2H3,(H,31,34)/t22-,23+,24-,25+/m0/s1
InChIKeyGRWNEPCWOQKFMU-FQUZAXHOSA-N
XLogP4.47
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,11R,12R,16S)-N-(4-chlorophenyl)-14-(2,4-dimethylphenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide with MolForge

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Related Compounds

(1S,11R,12S,16R)-N-(4-chlorophenyl)-14-naphthalen-1-yl-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 98156258
N-(4-chlorophenyl)-14-(4-fluorophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3811635
(1S,11R,12S,16S)-N-(4-chlorophenyl)-14-(3-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 51556061
N-(4-chlorophenyl)-14-(3-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3850163
(10S,11S,15R,16S)-N-(4-chlorophenyl)-13-(2,4-dimethylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
CID 98511449
(1S,11R,12S,16R)-13,15-dioxo-N,14-diphenyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 27809273
14-naphthalen-1-yl-13,15-dioxo-N-phenyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3922790
(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
14-(4-methoxyphenyl)-13,15-dioxo-N-phenyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3940996
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (1R,11R,12R,16S)-N-(4-chlorophenyl)-14-(2,4-dimethylphenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
The IUPAC name of (1R,11R,12R,16S)-N-(4-chlorophenyl)-14-(2,4-dimethylphenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 124793362) is (1R,11R,12R,16S)-N-(4-chlorophenyl)-14-(2,4-dimethylphenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.
What is the SMILES notation for (1R,11R,12R,16S)-N-(4-chlorophenyl)-14-(2,4-dimethylphenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
The canonical SMILES for (1R,11R,12R,16S)-N-(4-chlorophenyl)-14-(2,4-dimethylphenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=NN2[C@H]3C(=O)Nc2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of (1R,11R,12R,16S)-N-(4-chlorophenyl)-14-(2,4-dimethylphenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
The InChIKey is GRWNEPCWOQKFMU-FQUZAXHOSA-N. The full InChI is InChI=1S/C28H23ClN4O3/c1-15-7-12-21(16(2)13-15)32-27(35)22-23(28(32)36)25(26(34)31-19-10-8-18(29)9-11-19)33-24(22)20-6-4-3-5-17(20)14-30-33/h3-14,22-25H,1-2H3,(H,31,34)/t22-,23+,24-,25+/m0/s1.
What are the key properties of (1R,11R,12R,16S)-N-(4-chlorophenyl)-14-(2,4-dimethylphenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
(1R,11R,12R,16S)-N-(4-chlorophenyl)-14-(2,4-dimethylphenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 498.97 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R,12R,16S)-N-(4-chlorophenyl)-14-(2,4-dimethylphenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 124793362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).