(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

C26H23ClN2O4 — CID 98446657

IUPAC(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
SMILESO=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21
InChIInChI=1S/C26H23ClN2O4/c27-17-10-7-16(8-11-17)24(30)23-22-21(20-12-9-15-4-1-2-6-19(15)29(20)23)25(31)28(26(22)32)14-18-5-3-13-33-18/h1-2,4,6-12,18,20-23H,3,5,13-14H2/t18-,20+,21+,22-,23+/m0/s1
InChIKeyCOKPZRLPVOQTPL-PBZQEHOFSA-N
MW462.93 g/mol
LogP3.59
Rot. Bonds4

About (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

(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 (PubChem CID 98446657) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98446657
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name(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
SMILESO=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21
InChIInChI=1S/C26H23ClN2O4/c27-17-10-7-16(8-11-17)24(30)23-22-21(20-12-9-15-4-1-2-6-19(15)29(20)23)25(31)28(26(22)32)14-18-5-3-13-33-18/h1-2,4,6-12,18,20-23H,3,5,13-14H2/t18-,20+,21+,22-,23+/m0/s1
InChIKeyCOKPZRLPVOQTPL-PBZQEHOFSA-N
XLogP3.59
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(10S,11R,15R,16S)-16-(4-chlorobenzoyl)-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51461082
16-(4-chlorobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3744954
16-benzoyl-13-propyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 5220887
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-[(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
(10R,11R,15S,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 124790261
(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
(10S,11S,15R,16S)-16-(4-bromobenzoyl)-13-phenyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98165835
(10R,11R,15R,16S)-16-(4-bromobenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 6582698
(10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-16-(furan-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 100878769

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21.
What is the InChIKey of (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?
The InChIKey is COKPZRLPVOQTPL-PBZQEHOFSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c27-17-10-7-16(8-11-17)24(30)23-22-21(20-12-9-15-4-1-2-6-19(15)29(20)23)25(31)28(26(22)32)14-18-5-3-13-33-18/h1-2,4,6-12,18,20-23H,3,5,13-14H2/t18-,20+,21+,22-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.93 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98446657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).