(10S,11R,15S,16S)-16-benzoyl-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C28H21N3O5 — CID 51445720

IUPAC(10S,11R,15S,16S)-16-benzoyl-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(=O)c1ccccc1)N1c3ccccc3C=C[C@@H]21
InChIInChI=1S/C28H21N3O5/c1-16-11-13-19(31(35)36)15-22(16)30-27(33)23-21-14-12-17-7-5-6-10-20(17)29(21)25(24(23)28(30)34)26(32)18-8-3-2-4-9-18/h2-15,21,23-25H,1H3/t21-,23-,24-,25-/m0/s1
InChIKeyHWJLUUFLOUQPQJ-LFBFJMOVSA-N
MW479.49 g/mol
LogP4.18
Rot. Bonds4

About (10S,11R,15S,16S)-16-benzoyl-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10S,11R,15S,16S)-16-benzoyl-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 51445720) has the molecular formula C28H21N3O5 and a molecular weight of 479.49 g/mol. Its IUPAC name is (10S,11R,15S,16S)-16-benzoyl-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

Compound Name(10S,11R,15S,16S)-16-benzoyl-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
PubChem CID51445720
Molecular FormulaC28H21N3O5
Molecular Weight479.49 g/mol
Exact Mass479.15
IUPAC Name(10S,11R,15S,16S)-16-benzoyl-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(=O)c1ccccc1)N1c3ccccc3C=C[C@@H]21
InChIInChI=1S/C28H21N3O5/c1-16-11-13-19(31(35)36)15-22(16)30-27(33)23-21-14-12-17-7-5-6-10-20(17)29(21)25(24(23)28(30)34)26(32)18-8-3-2-4-9-18/h2-15,21,23-25H,1H3/t21-,23-,24-,25-/m0/s1
InChIKeyHWJLUUFLOUQPQJ-LFBFJMOVSA-N
XLogP4.18
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (10S,11R,15S,16S)-16-benzoyl-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10S,11R,15R,16S)-16-(4-bromobenzoyl)-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98165818
(10R,11S,15S,16R)-16-benzoyl-13-(2-chloro-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51555773
[4-[(10S,11S,15R,16S)-13-(2-methyl-4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate
CID 98222175
[4-[(10R,11S,15R,16S)-13-(2-methyl-4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate
CID 98222177
[4-[13-(2-methyl-4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate
CID 3785765
(10S,11R,15R,16S)-16-acetyl-13-(2-methyl-4-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 92508863
(10S,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(2-methyl-4-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98456082
(10S,11S,15R,16S)-16-(4-methoxybenzoyl)-13-(4-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 26916666
(10S,11R,15R,16S)-16-benzoyl-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 40907344
(10R,11R,15R,16S)-13-(2-methyl-4-nitrophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
CID 98512861
benzhydryl (10S,11R,15S,16R)-13-(2-methyl-4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
CID 124837860
[4-[(10R,11R,15R,16S)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate
CID 124894872

Frequently Asked Questions

What is the IUPAC name of (10S,11R,15S,16S)-16-benzoyl-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The IUPAC name of (10S,11R,15S,16S)-16-benzoyl-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 51445720) is (10S,11R,15S,16S)-16-benzoyl-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.
What is the SMILES notation for (10S,11R,15S,16S)-16-benzoyl-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The canonical SMILES for (10S,11R,15S,16S)-16-benzoyl-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(=O)c1ccccc1)N1c3ccccc3C=C[C@@H]21.
What is the InChIKey of (10S,11R,15S,16S)-16-benzoyl-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The InChIKey is HWJLUUFLOUQPQJ-LFBFJMOVSA-N. The full InChI is InChI=1S/C28H21N3O5/c1-16-11-13-19(31(35)36)15-22(16)30-27(33)23-21-14-12-17-7-5-6-10-20(17)29(21)25(24(23)28(30)34)26(32)18-8-3-2-4-9-18/h2-15,21,23-25H,1H3/t21-,23-,24-,25-/m0/s1.
What are the key properties of (10S,11R,15S,16S)-16-benzoyl-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
(10S,11R,15S,16S)-16-benzoyl-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 479.49 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11R,15S,16S)-16-benzoyl-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 51445720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).