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

C23H19N3O6 — CID 124771280

IUPAC(1R,2S,6R,7S,8S,12R)-10-(4-methoxyphenyl)-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5C(c6ccc([N+](=O)[O-])cc6)=NO[C@@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C23H19N3O6/c1-31-14-8-6-12(7-9-14)25-22(27)17-15-10-16(18(17)23(25)28)21-19(15)20(24-32-21)11-2-4-13(5-3-11)26(29)30/h2-9,15-19,21H,10H2,1H3/t15-,16-,17+,18-,19-,21+/m1/s1
InChIKeyKDZGOUZYBVKMTF-WCBHIPQGSA-N
MW433.42 g/mol
LogP2.78
Rot. Bonds4

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

(1R,2S,6R,7S,8S,12R)-10-(4-methoxyphenyl)-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 124771280) has the molecular formula C23H19N3O6 and a molecular weight of 433.42 g/mol. Its IUPAC name is (1R,2S,6R,7S,8S,12R)-10-(4-methoxyphenyl)-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S,8S,12R)-10-(4-methoxyphenyl)-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
PubChem CID124771280
Molecular FormulaC23H19N3O6
Molecular Weight433.42 g/mol
Exact Mass433.13
IUPAC Name(1R,2S,6R,7S,8S,12R)-10-(4-methoxyphenyl)-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5C(c6ccc([N+](=O)[O-])cc6)=NO[C@@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C23H19N3O6/c1-31-14-8-6-12(7-9-14)25-22(27)17-15-10-16(18(17)23(25)28)21-19(15)20(24-32-21)11-2-4-13(5-3-11)26(29)30/h2-9,15-19,21H,10H2,1H3/t15-,16-,17+,18-,19-,21+/m1/s1
InChIKeyKDZGOUZYBVKMTF-WCBHIPQGSA-N
XLogP2.78
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(1S,2R,6S,7S,8R,12S)-10-(4-methoxyphenyl)-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 51666075
(1S,2R,6S,7S,8S,12S)-5-(4-nitrophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 11898717
(1R,2S,6R,7S,8S,12R)-10-naphthalen-2-yl-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124779629
(1R,2S,6R,7S,8S,12R)-5-(4-chlorophenyl)-10-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124816852
[4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 51666111
(1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 51666082
(1S,2R,6S,7S,8S,12S)-10-(2,6-dimethylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 11898709
(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
[4-[(1R,2S,6R,7S,8S,12R)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 124771721
(1S,2R,6R,7S,8S,12R)-10-(4-chlorophenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124812475
[4-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 124771587
[4-[(1S,2R,6S,7R,8S,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 98072980

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S,8S,12R)-10-(4-methoxyphenyl)-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The IUPAC name of (1R,2S,6R,7S,8S,12R)-10-(4-methoxyphenyl)-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 124771280) is (1R,2S,6R,7S,8S,12R)-10-(4-methoxyphenyl)-5-(4-nitrophenyl)-3-oxa-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,8S,12R)-10-(4-methoxyphenyl)-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The canonical SMILES for (1R,2S,6R,7S,8S,12R)-10-(4-methoxyphenyl)-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is COc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5C(c6ccc([N+](=O)[O-])cc6)=NO[C@@H]45)[C@@H]3C2=O)cc1.
What is the InChIKey of (1R,2S,6R,7S,8S,12R)-10-(4-methoxyphenyl)-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The InChIKey is KDZGOUZYBVKMTF-WCBHIPQGSA-N. The full InChI is InChI=1S/C23H19N3O6/c1-31-14-8-6-12(7-9-14)25-22(27)17-15-10-16(18(17)23(25)28)21-19(15)20(24-32-21)11-2-4-13(5-3-11)26(29)30/h2-9,15-19,21H,10H2,1H3/t15-,16-,17+,18-,19-,21+/m1/s1.
What are the key properties of (1R,2S,6R,7S,8S,12R)-10-(4-methoxyphenyl)-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
(1R,2S,6R,7S,8S,12R)-10-(4-methoxyphenyl)-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 433.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S,8S,12R)-10-(4-methoxyphenyl)-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 124771280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).