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

C26H24N2O4 — CID 98366562

IUPAC(10S,11R,15S,16S)-16-benzoyl-13-[[(2S)-oxolan-2-yl]methyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESO=C(c1ccccc1)[C@@H]1[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N12
InChIInChI=1S/C26H24N2O4/c29-24(17-8-2-1-3-9-17)23-22-21(20-13-12-16-7-4-5-11-19(16)28(20)23)25(30)27(26(22)31)15-18-10-6-14-32-18/h1-5,7-9,11-13,18,20-23H,6,10,14-15H2/t18-,20-,21-,22-,23-/m0/s1
InChIKeyXVFQESNBXYQSTJ-SVXFZJLFSA-N
MW428.49 g/mol
LogP2.93
Rot. Bonds4

About (10S,11R,15S,16S)-16-benzoyl-13-[[(2S)-oxolan-2-yl]methyl]-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-[[(2S)-oxolan-2-yl]methyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 98366562) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is (10S,11R,15S,16S)-16-benzoyl-13-[[(2S)-oxolan-2-yl]methyl]-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-[[(2S)-oxolan-2-yl]methyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
PubChem CID98366562
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name(10S,11R,15S,16S)-16-benzoyl-13-[[(2S)-oxolan-2-yl]methyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESO=C(c1ccccc1)[C@@H]1[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N12
InChIInChI=1S/C26H24N2O4/c29-24(17-8-2-1-3-9-17)23-22-21(20-13-12-16-7-4-5-11-19(16)28(20)23)25(30)27(26(22)31)15-18-10-6-14-32-18/h1-5,7-9,11-13,18,20-23H,6,10,14-15H2/t18-,20-,21-,22-,23-/m0/s1
InChIKeyXVFQESNBXYQSTJ-SVXFZJLFSA-N
XLogP2.93
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(10R,11S,15S,16R)-16-(4-chlorobenzoyl)-13-[[(2S)-oxolan-2-yl]methyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98446657
(10S,11R,15R,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51461012
(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
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
(10S,11R,15R,16S)-16-benzoyl-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 100890734
(10R,11R,15R,16S)-16-(4-chlorobenzoyl)-13-(2-chlorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124786125
(10R,11S,15R,16R)-16-benzoyl-13-butyl-5-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98366463
(10R,11R,15S,16R)-16-benzoyl-13-butyl-5-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98366464
[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
(10S,11R,15S,16S)-13-(2-methoxyethyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124789272
(10R,11S,15S,16S)-13-(3,5-dichlorophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51452783
13-(4-bromophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3743302

Frequently Asked Questions

What is the IUPAC name of (10S,11R,15S,16S)-16-benzoyl-13-[[(2S)-oxolan-2-yl]methyl]-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-[[(2S)-oxolan-2-yl]methyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 98366562) is (10S,11R,15S,16S)-16-benzoyl-13-[[(2S)-oxolan-2-yl]methyl]-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-[[(2S)-oxolan-2-yl]methyl]-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-[[(2S)-oxolan-2-yl]methyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is O=C(c1ccccc1)[C@@H]1[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N12.
What is the InChIKey of (10S,11R,15S,16S)-16-benzoyl-13-[[(2S)-oxolan-2-yl]methyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The InChIKey is XVFQESNBXYQSTJ-SVXFZJLFSA-N. The full InChI is InChI=1S/C26H24N2O4/c29-24(17-8-2-1-3-9-17)23-22-21(20-13-12-16-7-4-5-11-19(16)28(20)23)25(30)27(26(22)31)15-18-10-6-14-32-18/h1-5,7-9,11-13,18,20-23H,6,10,14-15H2/t18-,20-,21-,22-,23-/m0/s1.
What are the key properties of (10S,11R,15S,16S)-16-benzoyl-13-[[(2S)-oxolan-2-yl]methyl]-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-[[(2S)-oxolan-2-yl]methyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 428.49 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11R,15S,16S)-16-benzoyl-13-[[(2S)-oxolan-2-yl]methyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 98366562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).