1-[4,10-bis(2-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-ethylurea;ethane

C29H33F2N3O — CID 143892495

IUPAC1-[4,10-bis(2-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-ethylurea;ethane
SMILESCC.CCNC(=O)Nc1cc2c3c(c1)C(c1ccccc1F)CCN3CCC2c1ccccc1F
InChIInChI=1S/C27H27F2N3O.C2H6/c1-2-30-27(33)31-17-15-22-18(20-7-3-5-9-24(20)28)11-13-32-14-12-19(23(16-17)26(22)32)21-8-4-6-10-25(21)29;1-2/h3-10,15-16,18-19H,2,11-14H2,1H3,(H2,30,31,33);1-2H3
InChIKeyGNRVOUYCVDJLSE-UHFFFAOYSA-N
MW477.60 g/mol
LogP7.01
Rot. Bonds4

About 1-[4,10-bis(2-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-ethylurea;ethane

1-[4,10-bis(2-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-ethylurea;ethane (PubChem CID 143892495) has the molecular formula C29H33F2N3O and a molecular weight of 477.60 g/mol. Its IUPAC name is 1-[4,10-bis(2-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-ethylurea;ethane.

Molecular Properties

Compound Name1-[4,10-bis(2-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-ethylurea;ethane
PubChem CID143892495
Molecular FormulaC29H33F2N3O
Molecular Weight477.60 g/mol
Exact Mass477.26
IUPAC Name1-[4,10-bis(2-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-ethylurea;ethane
SMILESCC.CCNC(=O)Nc1cc2c3c(c1)C(c1ccccc1F)CCN3CCC2c1ccccc1F
InChIInChI=1S/C27H27F2N3O.C2H6/c1-2-30-27(33)31-17-15-22-18(20-7-3-5-9-24(20)28)11-13-32-14-12-19(23(16-17)26(22)32)21-8-4-6-10-25(21)29;1-2/h3-10,15-16,18-19H,2,11-14H2,1H3,(H2,30,31,33);1-2H3
InChIKeyGNRVOUYCVDJLSE-UHFFFAOYSA-N
XLogP7.01
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4,10-bis(2-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-ethylurea;ethane?
The IUPAC name of 1-[4,10-bis(2-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-ethylurea;ethane (CID 143892495) is 1-[4,10-bis(2-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-ethylurea;ethane.
What is the SMILES notation for 1-[4,10-bis(2-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-ethylurea;ethane?
The canonical SMILES for 1-[4,10-bis(2-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-ethylurea;ethane is CC.CCNC(=O)Nc1cc2c3c(c1)C(c1ccccc1F)CCN3CCC2c1ccccc1F.
What is the InChIKey of 1-[4,10-bis(2-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-ethylurea;ethane?
The InChIKey is GNRVOUYCVDJLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O.C2H6/c1-2-30-27(33)31-17-15-22-18(20-7-3-5-9-24(20)28)11-13-32-14-12-19(23(16-17)26(22)32)21-8-4-6-10-25(21)29;1-2/h3-10,15-16,18-19H,2,11-14H2,1H3,(H2,30,31,33);1-2H3.
What are the key properties of 1-[4,10-bis(2-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-ethylurea;ethane?
1-[4,10-bis(2-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-ethylurea;ethane has a molecular weight of 477.60 g/mol, XLogP of 7.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,10-bis(2-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-ethylurea;ethane is sourced from PubChem (CID 143892495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).