N-[[2-fluoro-6-[(2E,5E)-7-methyl-6-(C-methyl-N-propan-2-ylcarbonimidoyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclopropanamine

C25H35FN2 — CID 126516316

IUPACN-[[2-fluoro-6-[(2E,5E)-7-methyl-6-(C-methyl-N-propan-2-ylcarbonimidoyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclopropanamine
SMILESC=C(C)C(=C\C/C=C(\C)C1=CC(CNC2CC2)=C(F)C=CC1)/C(C)=N/C(C)C
InChIInChI=1S/C25H35FN2/c1-17(2)24(20(6)28-18(3)4)11-7-9-19(5)21-10-8-12-25(26)22(15-21)16-27-23-13-14-23/h8-9,11-12,15,18,23,27H,1,7,10,13-14,16H2,2-6H3/b19-9+,24-11+,28-20+
InChIKeyFNDBFHUOTKLHSW-IIYKXCRZSA-N
MW382.57 g/mol
LogP6.56
Rot. Bonds9

About N-[[2-fluoro-6-[(2E,5E)-7-methyl-6-(C-methyl-N-propan-2-ylcarbonimidoyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclopropanamine

N-[[2-fluoro-6-[(2E,5E)-7-methyl-6-(C-methyl-N-propan-2-ylcarbonimidoyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclopropanamine (PubChem CID 126516316) has the molecular formula C25H35FN2 and a molecular weight of 382.57 g/mol. Its IUPAC name is N-[[2-fluoro-6-[(2E,5E)-7-methyl-6-(C-methyl-N-propan-2-ylcarbonimidoyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-fluoro-6-[(2E,5E)-7-methyl-6-(C-methyl-N-propan-2-ylcarbonimidoyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclopropanamine
PubChem CID126516316
Molecular FormulaC25H35FN2
Molecular Weight382.57 g/mol
Exact Mass382.28
IUPAC NameN-[[2-fluoro-6-[(2E,5E)-7-methyl-6-(C-methyl-N-propan-2-ylcarbonimidoyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclopropanamine
SMILESC=C(C)C(=C\C/C=C(\C)C1=CC(CNC2CC2)=C(F)C=CC1)/C(C)=N/C(C)C
InChIInChI=1S/C25H35FN2/c1-17(2)24(20(6)28-18(3)4)11-7-9-19(5)21-10-8-12-25(26)22(15-21)16-27-23-13-14-23/h8-9,11-12,15,18,23,27H,1,7,10,13-14,16H2,2-6H3/b19-9+,24-11+,28-20+
InChIKeyFNDBFHUOTKLHSW-IIYKXCRZSA-N
XLogP6.56
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[2-fluoro-6-[(2E,5E)-7-methyl-6-(C-methyl-N-propan-2-ylcarbonimidoyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclopropanamine with MolForge

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Related Compounds

CID 143431231
CID 143431231
CID 132185571
CID 132185571
CID 163480114
CID 163480114
CID 169607467
CID 169607467
CID 173761929
CID 173761929
CID 143344581
CID 143344581

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-6-[(2E,5E)-7-methyl-6-(C-methyl-N-propan-2-ylcarbonimidoyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-fluoro-6-[(2E,5E)-7-methyl-6-(C-methyl-N-propan-2-ylcarbonimidoyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclopropanamine (CID 126516316) is N-[[2-fluoro-6-[(2E,5E)-7-methyl-6-(C-methyl-N-propan-2-ylcarbonimidoyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-fluoro-6-[(2E,5E)-7-methyl-6-(C-methyl-N-propan-2-ylcarbonimidoyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-fluoro-6-[(2E,5E)-7-methyl-6-(C-methyl-N-propan-2-ylcarbonimidoyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclopropanamine is C=C(C)C(=C\C/C=C(\C)C1=CC(CNC2CC2)=C(F)C=CC1)/C(C)=N/C(C)C.
What is the InChIKey of N-[[2-fluoro-6-[(2E,5E)-7-methyl-6-(C-methyl-N-propan-2-ylcarbonimidoyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclopropanamine?
The InChIKey is FNDBFHUOTKLHSW-IIYKXCRZSA-N. The full InChI is InChI=1S/C25H35FN2/c1-17(2)24(20(6)28-18(3)4)11-7-9-19(5)21-10-8-12-25(26)22(15-21)16-27-23-13-14-23/h8-9,11-12,15,18,23,27H,1,7,10,13-14,16H2,2-6H3/b19-9+,24-11+,28-20+.
What are the key properties of N-[[2-fluoro-6-[(2E,5E)-7-methyl-6-(C-methyl-N-propan-2-ylcarbonimidoyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclopropanamine?
N-[[2-fluoro-6-[(2E,5E)-7-methyl-6-(C-methyl-N-propan-2-ylcarbonimidoyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclopropanamine has a molecular weight of 382.57 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-6-[(2E,5E)-7-methyl-6-(C-methyl-N-propan-2-ylcarbonimidoyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclopropanamine is sourced from PubChem (CID 126516316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).