N-[(Z)-1-amino-4-[(E)-2-amino-2-fluoroethenyl]-6-fluorohex-4-en-2-yl]formamide;3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene

C19H24BrF2N5O2S — CID 145417831

About N-[(Z)-1-amino-4-[(E)-2-amino-2-fluoroethenyl]-6-fluorohex-4-en-2-yl]formamide;3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene

N-[(Z)-1-amino-4-[(E)-2-amino-2-fluoroethenyl]-6-fluorohex-4-en-2-yl]formamide;3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene (PubChem CID 145417831) has the molecular formula C19H24BrF2N5O2S and a molecular weight of 504.40 g/mol. Its IUPAC name is N-[(Z)-1-amino-4-[(E)-2-amino-2-fluoroethenyl]-6-fluorohex-4-en-2-yl]formamide;3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene.

Molecular Properties

• Compound Name: N-[(Z)-1-amino-4-[(E)-2-amino-2-fluoroethenyl]-6-fluorohex-4-en-2-yl]formamide;3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
• PubChem CID: 145417831
• Molecular Formula: C19H24BrF2N5O2S
• Molecular Weight: 504.40 g/mol
• Exact Mass: 503.08
• IUPAC Name: N-[(Z)-1-amino-4-[(E)-2-amino-2-fluoroethenyl]-6-fluorohex-4-en-2-yl]formamide;3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
• SMILES: Cc1cc2c(s1)OCCn1ncc(Br)c1-2.NCC(CC(=C/CF)/C=C(\N)F)NC=O
• InChI: InChI=1S/C10H9BrN2OS.C9H15F2N3O/c1-6-4-7-9-8(11)5-12-13(9)2-3-14-10(7)15-6;10-2-1-7(4-9(11)13)3-8(5-12)14-6-15/h4-5H,2-3H2,1H3;1,4,6,8H,2-3,5,12-13H2,(H,14,15)/b;7-1-,9-4-
• InChIKey: JCYNTBNUYUQNBY-LCUGUNTFSA-N
• XLogP: 3.19
• TPSA: 108.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.40
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-4-[(E)-2-amino-2-fluoroethenyl]-6-fluorohex-4-en-2-yl]formamide;3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?

The IUPAC name of N-[(Z)-1-amino-4-[(E)-2-amino-2-fluoroethenyl]-6-fluorohex-4-en-2-yl]formamide;3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene (CID 145417831) is N-[(Z)-1-amino-4-[(E)-2-amino-2-fluoroethenyl]-6-fluorohex-4-en-2-yl]formamide;3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene.

What is the SMILES notation for N-[(Z)-1-amino-4-[(E)-2-amino-2-fluoroethenyl]-6-fluorohex-4-en-2-yl]formamide;3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?

The canonical SMILES for N-[(Z)-1-amino-4-[(E)-2-amino-2-fluoroethenyl]-6-fluorohex-4-en-2-yl]formamide;3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene is Cc1cc2c(s1)OCCn1ncc(Br)c1-2.NCC(CC(=C/CF)/C=C(\N)F)NC=O.

What is the InChIKey of N-[(Z)-1-amino-4-[(E)-2-amino-2-fluoroethenyl]-6-fluorohex-4-en-2-yl]formamide;3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?

The InChIKey is JCYNTBNUYUQNBY-LCUGUNTFSA-N. The full InChI is InChI=1S/C10H9BrN2OS.C9H15F2N3O/c1-6-4-7-9-8(11)5-12-13(9)2-3-14-10(7)15-6;10-2-1-7(4-9(11)13)3-8(5-12)14-6-15/h4-5H,2-3H2,1H3;1,4,6,8H,2-3,5,12-13H2,(H,14,15)/b;7-1-,9-4-.

What are the key properties of N-[(Z)-1-amino-4-[(E)-2-amino-2-fluoroethenyl]-6-fluorohex-4-en-2-yl]formamide;3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?

N-[(Z)-1-amino-4-[(E)-2-amino-2-fluoroethenyl]-6-fluorohex-4-en-2-yl]formamide;3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene has a molecular weight of 504.40 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-amino-4-[(E)-2-amino-2-fluoroethenyl]-6-fluorohex-4-en-2-yl]formamide;3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene is sourced from PubChem (CID 145417831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).