(1R,2S,6R,7S,8R,12S)-10-(4-acetylphenyl)-5-(3-nitrophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C23H17N3O7 — CID 98452572

IUPAC(1R,2S,6R,7S,8R,12S)-10-(4-acetylphenyl)-5-(3-nitrophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4O[C@@H]([C@H]5C(c6cccc([N+](=O)[O-])c6)=NO[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C23H17N3O7/c1-10(27)11-5-7-13(8-6-11)25-22(28)15-16(23(25)29)20-21-17(19(15)32-20)18(24-33-21)12-3-2-4-14(9-12)26(30)31/h2-9,15-17,19-21H,1H3/t15-,16+,17-,19-,20-,21+/m1/s1
InChIKeyKSSREHMCEWBTJU-RONQAZRQSA-N
MW447.40 g/mol
LogP2.10
Rot. Bonds4

About (1R,2S,6R,7S,8R,12S)-10-(4-acetylphenyl)-5-(3-nitrophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

(1R,2S,6R,7S,8R,12S)-10-(4-acetylphenyl)-5-(3-nitrophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 98452572) has the molecular formula C23H17N3O7 and a molecular weight of 447.40 g/mol. Its IUPAC name is (1R,2S,6R,7S,8R,12S)-10-(4-acetylphenyl)-5-(3-nitrophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S,8R,12S)-10-(4-acetylphenyl)-5-(3-nitrophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
PubChem CID98452572
Molecular FormulaC23H17N3O7
Molecular Weight447.40 g/mol
Exact Mass447.11
IUPAC Name(1R,2S,6R,7S,8R,12S)-10-(4-acetylphenyl)-5-(3-nitrophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4O[C@@H]([C@H]5C(c6cccc([N+](=O)[O-])c6)=NO[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C23H17N3O7/c1-10(27)11-5-7-13(8-6-11)25-22(28)15-16(23(25)29)20-21-17(19(15)32-20)18(24-33-21)12-3-2-4-14(9-12)26(30)31/h2-9,15-17,19-21H,1H3/t15-,16+,17-,19-,20-,21+/m1/s1
InChIKeyKSSREHMCEWBTJU-RONQAZRQSA-N
XLogP2.10
TPSA128.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 52.10
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': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,2S,6R,7S,8R,12S)-10-(4-acetylphenyl)-5-(3-nitrophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione with MolForge

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Related Compounds

(1S,2S,6S,7S,8S,12R)-10-(4-acetylphenyl)-5-(4-chlorophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 154808186
ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-(3-nitrophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
CID 98072961
(1S,2S,6S,7S,8S,12R)-10-(4-acetylphenyl)-5-(2-chlorophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 154808160
(1S,2R,6R,7S,8R,12S)-10-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 102469281
(3aS,6aS)-5-(4-acetylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98225300
(3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7509906
[4-[(3aS,6aS)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate
CID 98222455
(1R,2S,6R,7S,8S,12R)-10-(3-chloro-4-fluorophenyl)-5-(3-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124780067
3,5-bis(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3406143
(1S,2R,6R,7S,8R,12S)-5,10-bis(4-methoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 16680113
(3aR,6aS)-5-naphthalen-2-yl-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7479796
(3aS,6aR)-5-naphthalen-2-yl-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98454445

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S,8R,12S)-10-(4-acetylphenyl)-5-(3-nitrophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The IUPAC name of (1R,2S,6R,7S,8R,12S)-10-(4-acetylphenyl)-5-(3-nitrophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 98452572) is (1R,2S,6R,7S,8R,12S)-10-(4-acetylphenyl)-5-(3-nitrophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.
What is the SMILES notation for (1R,2S,6R,7S,8R,12S)-10-(4-acetylphenyl)-5-(3-nitrophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The canonical SMILES for (1R,2S,6R,7S,8R,12S)-10-(4-acetylphenyl)-5-(3-nitrophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4O[C@@H]([C@H]5C(c6cccc([N+](=O)[O-])c6)=NO[C@H]45)[C@@H]3C2=O)cc1.
What is the InChIKey of (1R,2S,6R,7S,8R,12S)-10-(4-acetylphenyl)-5-(3-nitrophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The InChIKey is KSSREHMCEWBTJU-RONQAZRQSA-N. The full InChI is InChI=1S/C23H17N3O7/c1-10(27)11-5-7-13(8-6-11)25-22(28)15-16(23(25)29)20-21-17(19(15)32-20)18(24-33-21)12-3-2-4-14(9-12)26(30)31/h2-9,15-17,19-21H,1H3/t15-,16+,17-,19-,20-,21+/m1/s1.
What are the key properties of (1R,2S,6R,7S,8R,12S)-10-(4-acetylphenyl)-5-(3-nitrophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
(1R,2S,6R,7S,8R,12S)-10-(4-acetylphenyl)-5-(3-nitrophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 447.40 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S,8R,12S)-10-(4-acetylphenyl)-5-(3-nitrophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 98452572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).