(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

C23H19N3O5 — CID 92508863

IUPAC(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
SMILESCC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N12
InChIInChI=1S/C23H19N3O5/c1-12-11-15(26(30)31)8-10-16(12)25-22(28)19-18-9-7-14-5-3-4-6-17(14)24(18)21(13(2)27)20(19)23(25)29/h3-11,18-21H,1-2H3/t18-,19-,20+,21+/m0/s1
InChIKeyDXVZRCABYVDXEY-UWHLTILDSA-N
MW417.42 g/mol
LogP2.88
Rot. Bonds3

About (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

(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 (PubChem CID 92508863) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92508863
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name(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
SMILESCC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N12
InChIInChI=1S/C23H19N3O5/c1-12-11-15(26(30)31)8-10-16(12)25-22(28)19-18-9-7-14-5-3-4-6-17(14)24(18)21(13(2)27)20(19)23(25)29/h3-11,18-21H,1-2H3/t18-,19-,20+,21+/m0/s1
InChIKeyDXVZRCABYVDXEY-UWHLTILDSA-N
XLogP2.88
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.88
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'}

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Related Compounds

(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
[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
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
(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
(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,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
(10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-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 100884934
16-acetyl-13-(4-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3735511
13-(2-chlorophenyl)-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 3720062

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N12.
What is the InChIKey of (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?
The InChIKey is DXVZRCABYVDXEY-UWHLTILDSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-12-11-15(26(30)31)8-10-16(12)25-22(28)19-18-9-7-14-5-3-4-6-17(14)24(18)21(13(2)27)20(19)23(25)29/h3-11,18-21H,1-2H3/t18-,19-,20+,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.42 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92508863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).