(1S,2R,3S,7R,8R,12S)-1,12-dimethyl-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadeca-9,13-diene-4,6-dione

C27H25NO3 — CID 132967262

IUPAC(1S,2R,3S,7R,8R,12S)-1,12-dimethyl-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadeca-9,13-diene-4,6-dione
SMILESC[C@]12C=C[C@](C)(O1)[C@H]1C(=C[C@@H](c3ccccc3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C2
InChIInChI=1S/C27H25NO3/c1-26-13-14-27(2,31-26)23-18(16-26)15-20(17-9-5-3-6-10-17)21-22(23)25(30)28(24(21)29)19-11-7-4-8-12-19/h3-15,20-23H,16H2,1-2H3/t20-,21+,22+,23-,26+,27-/m0/s1
InChIKeyMISBPFMBYRJMBZ-WUNZNTDPSA-N
MW411.50 g/mol
LogP4.64
Rot. Bonds2

About (1S,2R,3S,7R,8R,12S)-1,12-dimethyl-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadeca-9,13-diene-4,6-dione

(1S,2R,3S,7R,8R,12S)-1,12-dimethyl-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadeca-9,13-diene-4,6-dione (PubChem CID 132967262) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is (1S,2R,3S,7R,8R,12S)-1,12-dimethyl-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadeca-9,13-diene-4,6-dione.

Molecular Properties

Compound Name(1S,2R,3S,7R,8R,12S)-1,12-dimethyl-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadeca-9,13-diene-4,6-dione
PubChem CID132967262
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name(1S,2R,3S,7R,8R,12S)-1,12-dimethyl-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadeca-9,13-diene-4,6-dione
SMILESC[C@]12C=C[C@](C)(O1)[C@H]1C(=C[C@@H](c3ccccc3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C2
InChIInChI=1S/C27H25NO3/c1-26-13-14-27(2,31-26)23-18(16-26)15-20(17-9-5-3-6-10-17)21-22(23)25(30)28(24(21)29)19-11-7-4-8-12-19/h3-15,20-23H,16H2,1-2H3/t20-,21+,22+,23-,26+,27-/m0/s1
InChIKeyMISBPFMBYRJMBZ-WUNZNTDPSA-N
XLogP4.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737
(3aR,4R,7S,7aR)-4,7-dimethyl-2-(4-phenylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7030838
(1S,2R,3R,7S,8R,12R)-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadec-9-ene-4,6-dione
CID 132967253
(3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903873
(1S,2R,6S,9S)-7,7-dimethyl-4,9-diphenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione
CID 11429228
(3aR,4R,7R,9R,9aR,9bS)-7-methoxy-7-methyl-2,4,9-triphenyl-3a,4,8,9,9a,9b-hexahydropyrano[3,2-e]isoindole-1,3-dione
CID 100988259
(3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 50897642
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721915
(3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98197959
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721906
(1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione
CID 10564037
(3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 50897727

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,7R,8R,12S)-1,12-dimethyl-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadeca-9,13-diene-4,6-dione?
The IUPAC name of (1S,2R,3S,7R,8R,12S)-1,12-dimethyl-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadeca-9,13-diene-4,6-dione (CID 132967262) is (1S,2R,3S,7R,8R,12S)-1,12-dimethyl-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadeca-9,13-diene-4,6-dione.
What is the SMILES notation for (1S,2R,3S,7R,8R,12S)-1,12-dimethyl-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadeca-9,13-diene-4,6-dione?
The canonical SMILES for (1S,2R,3S,7R,8R,12S)-1,12-dimethyl-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadeca-9,13-diene-4,6-dione is C[C@]12C=C[C@](C)(O1)[C@H]1C(=C[C@@H](c3ccccc3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C2.
What is the InChIKey of (1S,2R,3S,7R,8R,12S)-1,12-dimethyl-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadeca-9,13-diene-4,6-dione?
The InChIKey is MISBPFMBYRJMBZ-WUNZNTDPSA-N. The full InChI is InChI=1S/C27H25NO3/c1-26-13-14-27(2,31-26)23-18(16-26)15-20(17-9-5-3-6-10-17)21-22(23)25(30)28(24(21)29)19-11-7-4-8-12-19/h3-15,20-23H,16H2,1-2H3/t20-,21+,22+,23-,26+,27-/m0/s1.
What are the key properties of (1S,2R,3S,7R,8R,12S)-1,12-dimethyl-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadeca-9,13-diene-4,6-dione?
(1S,2R,3S,7R,8R,12S)-1,12-dimethyl-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadeca-9,13-diene-4,6-dione has a molecular weight of 411.50 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,7R,8R,12S)-1,12-dimethyl-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadeca-9,13-diene-4,6-dione is sourced from PubChem (CID 132967262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).