(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

C26H18ClN5O5 — CID 51556061

IUPAC(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
SMILESO=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21
InChIInChI=1S/C26H18ClN5O5/c27-15-8-10-16(11-9-15)29-24(33)23-21-20(22-19-7-2-1-4-14(19)13-28-31(22)23)25(34)30(26(21)35)17-5-3-6-18(12-17)32(36)37/h1-13,20-23H,(H,29,33)/t20-,21-,22+,23+/m0/s1
InChIKeyAEDWNBWLDXDEKE-MYDTUXCISA-N
MW515.91 g/mol
LogP3.77
Rot. Bonds4

About (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

(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 (PubChem CID 51556061) has the molecular formula C26H18ClN5O5 and a molecular weight of 515.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51556061
Molecular FormulaC26H18ClN5O5
Molecular Weight515.91 g/mol
Exact Mass515.10
IUPAC Name(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
SMILESO=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21
InChIInChI=1S/C26H18ClN5O5/c27-15-8-10-16(11-9-15)29-24(33)23-21-20(22-19-7-2-1-4-14(19)13-28-31(22)23)25(34)30(26(21)35)17-5-3-6-18(12-17)32(36)37/h1-13,20-23H,(H,29,33)/t20-,21-,22+,23+/m0/s1
InChIKeyAEDWNBWLDXDEKE-MYDTUXCISA-N
XLogP3.77
TPSA125.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.91
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
(1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98453855
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,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
(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
(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
(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
(1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100883667
(1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 51671457
(1R,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 40995147
(1R,11S,12R,16S)-11-benzoyl-14-(3-chlorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100849428

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21.
What is the InChIKey of (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?
The InChIKey is AEDWNBWLDXDEKE-MYDTUXCISA-N. The full InChI is InChI=1S/C26H18ClN5O5/c27-15-8-10-16(11-9-15)29-24(33)23-21-20(22-19-7-2-1-4-14(19)13-28-31(22)23)25(34)30(26(21)35)17-5-3-6-18(12-17)32(36)37/h1-13,20-23H,(H,29,33)/t20-,21-,22+,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 515.91 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51556061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).