(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

C34H23ClN2O5 — CID 100877220

IUPAC(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
SMILESO=C(c1ccccc1)c1ccc(OC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@H]3C=Cc4ccccc4N32)cc1
InChIInChI=1S/C34H23ClN2O5/c35-23-13-15-24(16-14-23)36-32(39)28-27-19-12-20-6-4-5-9-26(20)37(27)30(29(28)33(36)40)34(41)42-25-17-10-22(11-18-25)31(38)21-7-2-1-3-8-21/h1-19,27-30H/t27-,28+,29-,30+/m1/s1
InChIKeyBICJWSKUYPHEBK-ATIZSFMBSA-N
MW575.02 g/mol
LogP5.57
Rot. Bonds5

About (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

(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 (PubChem CID 100877220) has the molecular formula C34H23ClN2O5 and a molecular weight of 575.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100877220
Molecular FormulaC34H23ClN2O5
Molecular Weight575.02 g/mol
Exact Mass574.13
IUPAC Name(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
SMILESO=C(c1ccccc1)c1ccc(OC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@H]3C=Cc4ccccc4N32)cc1
InChIInChI=1S/C34H23ClN2O5/c35-23-13-15-24(16-14-23)36-32(39)28-27-19-12-20-6-4-5-9-26(20)37(27)30(29(28)33(36)40)34(41)42-25-17-10-22(11-18-25)31(38)21-7-2-1-3-8-21/h1-19,27-30H/t27-,28+,29-,30+/m1/s1
InChIKeyBICJWSKUYPHEBK-ATIZSFMBSA-N
XLogP5.57
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.02
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
[4-[(10R,11R,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate
CID 6585218
[4-[(10S,11S,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate
CID 51443745
(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
16-benzoyl-13-(4-chlorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3774989
(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
16-(4-chlorobenzoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3824072
(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
(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-[(10S,11S,15R,16S)-13-(4-acetyloxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate
CID 100845746
16-(4-methoxybenzoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3272272

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1ccccc1)c1ccc(OC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@H]3C=Cc4ccccc4N32)cc1.
What is the InChIKey of (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?
The InChIKey is BICJWSKUYPHEBK-ATIZSFMBSA-N. The full InChI is InChI=1S/C34H23ClN2O5/c35-23-13-15-24(16-14-23)36-32(39)28-27-19-12-20-6-4-5-9-26(20)37(27)30(29(28)33(36)40)34(41)42-25-17-10-22(11-18-25)31(38)21-7-2-1-3-8-21/h1-19,27-30H/t27-,28+,29-,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 575.02 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100877220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).