2-[2-(4-bromo-2-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)ethyl]-3-fluoro-N-[N'-[(2E,4E)-5-methyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]carbamimidoyl]benzamide

C29H31BrFN3O — CID 142904760

IUPAC2-[2-(4-bromo-2-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)ethyl]-3-fluoro-N-[N'-[(2E,4E)-5-methyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]carbamimidoyl]benzamide
SMILESC/C=C\C(=C/C=C(\C)CC)C/N=C(\N)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2c1=CC=2
InChIInChI=1S/C29H31BrFN3O/c1-4-7-20(11-10-19(3)5-2)18-33-29(32)34-28(35)26-8-6-9-27(31)25(26)15-13-22-17-23(30)16-21-12-14-24(21)22/h4,6-12,14,16-17H,5,13,15,18H2,1-3H3,(H3,32,33,34,35)/b7-4-,19-10+,20-11+
InChIKeyQVOBSKFGTLEVCO-XFWJYTCBSA-N
MW536.49 g/mol
LogP4.85
Rot. Bonds9

About 2-[2-(4-bromo-2-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)ethyl]-3-fluoro-N-[N'-[(2E,4E)-5-methyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]carbamimidoyl]benzamide

2-[2-(4-bromo-2-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)ethyl]-3-fluoro-N-[N'-[(2E,4E)-5-methyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]carbamimidoyl]benzamide (PubChem CID 142904760) has the molecular formula C29H31BrFN3O and a molecular weight of 536.49 g/mol. Its IUPAC name is 2-[2-(4-bromo-2-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)ethyl]-3-fluoro-N-[N'-[(2E,4E)-5-methyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name2-[2-(4-bromo-2-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)ethyl]-3-fluoro-N-[N'-[(2E,4E)-5-methyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]carbamimidoyl]benzamide
PubChem CID142904760
Molecular FormulaC29H31BrFN3O
Molecular Weight536.49 g/mol
Exact Mass535.16
IUPAC Name2-[2-(4-bromo-2-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)ethyl]-3-fluoro-N-[N'-[(2E,4E)-5-methyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]carbamimidoyl]benzamide
SMILESC/C=C\C(=C/C=C(\C)CC)C/N=C(\N)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2c1=CC=2
InChIInChI=1S/C29H31BrFN3O/c1-4-7-20(11-10-19(3)5-2)18-33-29(32)34-28(35)26-8-6-9-27(31)25(26)15-13-22-17-23(30)16-21-12-14-24(21)22/h4,6-12,14,16-17H,5,13,15,18H2,1-3H3,(H3,32,33,34,35)/b7-4-,19-10+,20-11+
InChIKeyQVOBSKFGTLEVCO-XFWJYTCBSA-N
XLogP4.85
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-2-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)ethyl]-3-fluoro-N-[N'-[(2E,4E)-5-methyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]carbamimidoyl]benzamide?
The IUPAC name of 2-[2-(4-bromo-2-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)ethyl]-3-fluoro-N-[N'-[(2E,4E)-5-methyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]carbamimidoyl]benzamide (CID 142904760) is 2-[2-(4-bromo-2-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)ethyl]-3-fluoro-N-[N'-[(2E,4E)-5-methyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]carbamimidoyl]benzamide.
What is the SMILES notation for 2-[2-(4-bromo-2-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)ethyl]-3-fluoro-N-[N'-[(2E,4E)-5-methyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]carbamimidoyl]benzamide?
The canonical SMILES for 2-[2-(4-bromo-2-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)ethyl]-3-fluoro-N-[N'-[(2E,4E)-5-methyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]carbamimidoyl]benzamide is C/C=C\C(=C/C=C(\C)CC)C/N=C(\N)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2c1=CC=2.
What is the InChIKey of 2-[2-(4-bromo-2-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)ethyl]-3-fluoro-N-[N'-[(2E,4E)-5-methyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]carbamimidoyl]benzamide?
The InChIKey is QVOBSKFGTLEVCO-XFWJYTCBSA-N. The full InChI is InChI=1S/C29H31BrFN3O/c1-4-7-20(11-10-19(3)5-2)18-33-29(32)34-28(35)26-8-6-9-27(31)25(26)15-13-22-17-23(30)16-21-12-14-24(21)22/h4,6-12,14,16-17H,5,13,15,18H2,1-3H3,(H3,32,33,34,35)/b7-4-,19-10+,20-11+.
What are the key properties of 2-[2-(4-bromo-2-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)ethyl]-3-fluoro-N-[N'-[(2E,4E)-5-methyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]carbamimidoyl]benzamide?
2-[2-(4-bromo-2-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)ethyl]-3-fluoro-N-[N'-[(2E,4E)-5-methyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]carbamimidoyl]benzamide has a molecular weight of 536.49 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-2-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)ethyl]-3-fluoro-N-[N'-[(2E,4E)-5-methyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]carbamimidoyl]benzamide is sourced from PubChem (CID 142904760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).