(4-benzoylphenyl) (10R,11S,15S,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate

C34H23N3O7 — CID 98455783

IUPAC(4-benzoylphenyl) (10R,11S,15S,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
SMILESO=C(c1ccccc1)c1ccc(OC(=O)[C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)cc1
InChIInChI=1S/C34H23N3O7/c38-31(21-8-2-1-3-9-21)22-13-16-25(17-14-22)44-34(41)30-29-28(27-18-15-20-7-4-5-12-26(20)36(27)30)32(39)35(33(29)40)23-10-6-11-24(19-23)37(42)43/h1-19,27-30H/t27-,28-,29+,30+/m1/s1
InChIKeyPDTKWHWUXPKTSO-XAZDILKDSA-N
MW585.57 g/mol
LogP4.82
Rot. Bonds6

About (4-benzoylphenyl) (10R,11S,15S,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate

(4-benzoylphenyl) (10R,11S,15S,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (PubChem CID 98455783) has the molecular formula C34H23N3O7 and a molecular weight of 585.57 g/mol. Its IUPAC name is (4-benzoylphenyl) (10R,11S,15S,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate.

Molecular Properties

Compound Name(4-benzoylphenyl) (10R,11S,15S,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
PubChem CID98455783
Molecular FormulaC34H23N3O7
Molecular Weight585.57 g/mol
Exact Mass585.15
IUPAC Name(4-benzoylphenyl) (10R,11S,15S,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
SMILESO=C(c1ccccc1)c1ccc(OC(=O)[C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)cc1
InChIInChI=1S/C34H23N3O7/c38-31(21-8-2-1-3-9-21)22-13-16-25(17-14-22)44-34(41)30-29-28(27-18-15-20-7-4-5-12-26(20)36(27)30)32(39)35(33(29)40)23-10-6-11-24(19-23)37(42)43/h1-19,27-30H/t27-,28-,29+,30+/m1/s1
InChIKeyPDTKWHWUXPKTSO-XAZDILKDSA-N
XLogP4.82
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-benzoylphenyl) (10R,11S,15S,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate with MolForge

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Related Compounds

(4-benzoylphenyl) (10S,11S,15R,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
CID 100863845
(4-benzoylphenyl) (10R,11R,15R,16S)-13-(4-chlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
CID 100877220
(4-benzoylphenyl) (10R,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
CID 124786262
(4-benzoylphenyl) (10R,11S,15S,16R)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
CID 98456642
(4-benzoylphenyl) (10R,11S,15S,16S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
CID 98456641
[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
(4-benzoylphenyl) (10R,11S,15R,16S)-13-(2,4-dichlorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
CID 98493584
(10R,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(3-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124824517
(10R,11S,15S,16R)-N-(2,5-dimethoxyphenyl)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
CID 98495844
(10R,11R,15R,16S)-13-(4-butoxyphenyl)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 6580619
[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-[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

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) (10R,11S,15S,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?
The IUPAC name of (4-benzoylphenyl) (10R,11S,15S,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (CID 98455783) is (4-benzoylphenyl) (10R,11S,15S,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate.
What is the SMILES notation for (4-benzoylphenyl) (10R,11S,15S,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?
The canonical SMILES for (4-benzoylphenyl) (10R,11S,15S,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate is O=C(c1ccccc1)c1ccc(OC(=O)[C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)cc1.
What is the InChIKey of (4-benzoylphenyl) (10R,11S,15S,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?
The InChIKey is PDTKWHWUXPKTSO-XAZDILKDSA-N. The full InChI is InChI=1S/C34H23N3O7/c38-31(21-8-2-1-3-9-21)22-13-16-25(17-14-22)44-34(41)30-29-28(27-18-15-20-7-4-5-12-26(20)36(27)30)32(39)35(33(29)40)23-10-6-11-24(19-23)37(42)43/h1-19,27-30H/t27-,28-,29+,30+/m1/s1.
What are the key properties of (4-benzoylphenyl) (10R,11S,15S,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?
(4-benzoylphenyl) (10R,11S,15S,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate has a molecular weight of 585.57 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) (10R,11S,15S,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate is sourced from PubChem (CID 98455783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).