4-[11-(1-ethoxyethenyl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole

C31H31FN4O3 — CID 122686408

IUPAC4-[11-(1-ethoxyethenyl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESC=C(OCC)c1cc2c(cn1)c1ncc(-c3c(C)noc3C)cc1n2C(c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C31H31FN4O3/c1-5-38-19(3)26-15-27-25(17-33-26)30-28(14-23(16-34-30)29-18(2)35-39-20(29)4)36(27)31(22-10-12-37-13-11-22)21-6-8-24(32)9-7-21/h6-9,14-17,22,31H,3,5,10-13H2,1-2,4H3
InChIKeyOHXFDSHVRKBNNE-UHFFFAOYSA-N
MW526.61 g/mol
LogP7.02
Rot. Bonds7

About 4-[11-(1-ethoxyethenyl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole

4-[11-(1-ethoxyethenyl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 122686408) has the molecular formula C31H31FN4O3 and a molecular weight of 526.61 g/mol. Its IUPAC name is 4-[11-(1-ethoxyethenyl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[11-(1-ethoxyethenyl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID122686408
Molecular FormulaC31H31FN4O3
Molecular Weight526.61 g/mol
Exact Mass526.24
IUPAC Name4-[11-(1-ethoxyethenyl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESC=C(OCC)c1cc2c(cn1)c1ncc(-c3c(C)noc3C)cc1n2C(c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C31H31FN4O3/c1-5-38-19(3)26-15-27-25(17-33-26)30-28(14-23(16-34-30)29-18(2)35-39-20(29)4)36(27)31(22-10-12-37-13-11-22)21-6-8-24(32)9-7-21/h6-9,14-17,22,31H,3,5,10-13H2,1-2,4H3
InChIKeyOHXFDSHVRKBNNE-UHFFFAOYSA-N
XLogP7.02
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 4-[11-(1-ethoxyethenyl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[11-(1-ethoxyethenyl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[11-(1-ethoxyethenyl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole (CID 122686408) is 4-[11-(1-ethoxyethenyl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[11-(1-ethoxyethenyl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[11-(1-ethoxyethenyl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole is C=C(OCC)c1cc2c(cn1)c1ncc(-c3c(C)noc3C)cc1n2C(c1ccc(F)cc1)C1CCOCC1.
What is the InChIKey of 4-[11-(1-ethoxyethenyl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is OHXFDSHVRKBNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3/c1-5-38-19(3)26-15-27-25(17-33-26)30-28(14-23(16-34-30)29-18(2)35-39-20(29)4)36(27)31(22-10-12-37-13-11-22)21-6-8-24(32)9-7-21/h6-9,14-17,22,31H,3,5,10-13H2,1-2,4H3.
What are the key properties of 4-[11-(1-ethoxyethenyl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[11-(1-ethoxyethenyl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 526.61 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[11-(1-ethoxyethenyl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 122686408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).