(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

C22H15ClFN3O5 — CID 124780067

IUPAC(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
SMILESO=C1[C@@H]2[C@H]3C[C@@H]([C@@H]4C(c5cccc([N+](=O)[O-])c5)=NO[C@@H]34)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H15ClFN3O5/c23-14-7-10(4-5-15(14)24)26-21(28)16-12-8-13(17(16)22(26)29)20-18(12)19(25-32-20)9-2-1-3-11(6-9)27(30)31/h1-7,12-13,16-18,20H,8H2/t12-,13-,16+,17-,18-,20+/m1/s1
InChIKeyXEGAXJKTILVQBK-HZMRVYKZSA-N
MW455.83 g/mol
LogP3.56
Rot. Bonds3

About (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

(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 (PubChem CID 124780067) has the molecular formula C22H15ClFN3O5 and a molecular weight of 455.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124780067
Molecular FormulaC22H15ClFN3O5
Molecular Weight455.83 g/mol
Exact Mass455.07
IUPAC Name(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
SMILESO=C1[C@@H]2[C@H]3C[C@@H]([C@@H]4C(c5cccc([N+](=O)[O-])c5)=NO[C@@H]34)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H15ClFN3O5/c23-14-7-10(4-5-15(14)24)26-21(28)16-12-8-13(17(16)22(26)29)20-18(12)19(25-32-20)9-2-1-3-11(6-9)27(30)31/h1-7,12-13,16-18,20H,8H2/t12-,13-,16+,17-,18-,20+/m1/s1
InChIKeyXEGAXJKTILVQBK-HZMRVYKZSA-N
XLogP3.56
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.83
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,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 with MolForge

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Related Compounds

(1S,2R,6R,7S,8R,12S)-10-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 125386785
10-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4904097
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
(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
(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
2-[(1S,2R,6R,7S,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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 154808161
(1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 98072911
(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
(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,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
(1R,2S,6R,7S,8R,12R)-5-(2,4-dichlorophenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124786565
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2[C@H]3C[C@@H]([C@@H]4C(c5cccc([N+](=O)[O-])c5)=NO[C@@H]34)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of (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?
The InChIKey is XEGAXJKTILVQBK-HZMRVYKZSA-N. The full InChI is InChI=1S/C22H15ClFN3O5/c23-14-7-10(4-5-15(14)24)26-21(28)16-12-8-13(17(16)22(26)29)20-18(12)19(25-32-20)9-2-1-3-11(6-9)27(30)31/h1-7,12-13,16-18,20H,8H2/t12-,13-,16+,17-,18-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.83 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124780067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).