5-(3,4-dimethoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C25H21F3N2O5 — CID 4893767

IUPAC5-(3,4-dimethoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCOc1ccc(C2=NOC3C4CC(C23)C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C42)cc1OC
InChIInChI=1S/C25H21F3N2O5/c1-33-16-7-6-11(8-17(16)34-2)21-20-14-10-15(22(20)35-29-21)19-18(14)23(31)30(24(19)32)13-5-3-4-12(9-13)25(26,27)28/h3-9,14-15,18-20,22H,10H2,1-2H3
InChIKeySBDTXVVOZVPKBC-UHFFFAOYSA-N
MW486.45 g/mol
LogP3.90
Rot. Bonds4

About 5-(3,4-dimethoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

5-(3,4-dimethoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 4893767) has the molecular formula C25H21F3N2O5 and a molecular weight of 486.45 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
PubChem CID4893767
Molecular FormulaC25H21F3N2O5
Molecular Weight486.45 g/mol
Exact Mass486.14
IUPAC Name5-(3,4-dimethoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCOc1ccc(C2=NOC3C4CC(C23)C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C42)cc1OC
InChIInChI=1S/C25H21F3N2O5/c1-33-16-7-6-11(8-17(16)34-2)21-20-14-10-15(22(20)35-29-21)19-18(14)23(31)30(24(19)32)13-5-3-4-12(9-13)25(26,27)28/h3-9,14-15,18-20,22H,10H2,1-2H3
InChIKeySBDTXVVOZVPKBC-UHFFFAOYSA-N
XLogP3.90
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4R,4aR,7aS,8R,8aR)-6-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-4a,7a,8,8a-tetrahydro-3aH-4,8-methano[1,2]oxazolo[4,5-f]isoindole-5,7(4H,6H)-dione
CID 12005628
(3aR,4R,4aR,7aS,8R,8aR)-6-(1,3-benzodioxol-5-yl)-3-[4-(benzyloxy)phenyl]-4a,7a,8,8a-tetrahydro-3aH-4,8-methano[1,2]oxazolo[4,5-f]isoindole-5,7(4H,6H)-dione
CID 12005589
{4-[(3aR,4R,4aR,7aS,8R,8aR)-6-(1,3-benzodioxol-5-yl)-5,7-dioxo-4,4a,5,6,7,7a,8,8a-octahydro-3aH-4,8-methano[1,2]oxazolo[4,5-f]isoindol-3-yl]phenoxy}acetonitrile
CID 12005627
(1R,2R,7S,8R,12S)-5-(4-phenylmethoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-5-ene-9,11-dione
CID 1831635
10-(3-Chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4860350
5-(4-Phenylmethoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4886263
10-(3-Chloro-4-fluorophenyl)-5-(4-prop-2-enoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4887716
2-[4-[9,11-Dioxo-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile
CID 4888202
10-(3-Chloro-4-fluorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4891219
10-(3-Chloro-4-fluorophenyl)-5-(4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4891756
5-(2,4-Dimethoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4898035
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

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 4893767) is 5-(3,4-dimethoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is COc1ccc(C2=NOC3C4CC(C23)C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C42)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The InChIKey is SBDTXVVOZVPKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O5/c1-33-16-7-6-11(8-17(16)34-2)21-20-14-10-15(22(20)35-29-21)19-18(14)23(31)30(24(19)32)13-5-3-4-12(9-13)25(26,27)28/h3-9,14-15,18-20,22H,10H2,1-2H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
5-(3,4-dimethoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 486.45 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 4893767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).