N-[[2-[1-[[1-[3-[(Z)-1-amino-3-heptan-4-yliminoprop-1-en-2-yl]-5-fluorophenyl]cyclopropyl]amino]ethenyl]phenyl]methyl]-2-oxoacetamide

C30H37FN4O2 — CID 171821568

IUPACN-[[2-[1-[[1-[3-[(Z)-1-amino-3-heptan-4-yliminoprop-1-en-2-yl]-5-fluorophenyl]cyclopropyl]amino]ethenyl]phenyl]methyl]-2-oxoacetamide
SMILESC=C(NC1(c2cc(F)cc(C(=C/N)/C=N/C(CCC)CCC)c2)CC1)c1ccccc1CNC(=O)C=O
InChIInChI=1S/C30H37FN4O2/c1-4-8-27(9-5-2)33-19-24(17-32)23-14-25(16-26(31)15-23)30(12-13-30)35-21(3)28-11-7-6-10-22(28)18-34-29(37)20-36/h6-7,10-11,14-17,19-20,27,35H,3-5,8-9,12-13,18,32H2,1-2H3,(H,34,37)/b24-17+,33-19+
InChIKeyNGVYFQQYVXMVEV-RYRZMAHCSA-N
MW504.65 g/mol
LogP5.23
Rot. Bonds14

About N-[[2-[1-[[1-[3-[(Z)-1-amino-3-heptan-4-yliminoprop-1-en-2-yl]-5-fluorophenyl]cyclopropyl]amino]ethenyl]phenyl]methyl]-2-oxoacetamide

N-[[2-[1-[[1-[3-[(Z)-1-amino-3-heptan-4-yliminoprop-1-en-2-yl]-5-fluorophenyl]cyclopropyl]amino]ethenyl]phenyl]methyl]-2-oxoacetamide (PubChem CID 171821568) has the molecular formula C30H37FN4O2 and a molecular weight of 504.65 g/mol. Its IUPAC name is N-[[2-[1-[[1-[3-[(Z)-1-amino-3-heptan-4-yliminoprop-1-en-2-yl]-5-fluorophenyl]cyclopropyl]amino]ethenyl]phenyl]methyl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[[2-[1-[[1-[3-[(Z)-1-amino-3-heptan-4-yliminoprop-1-en-2-yl]-5-fluorophenyl]cyclopropyl]amino]ethenyl]phenyl]methyl]-2-oxoacetamide
PubChem CID171821568
Molecular FormulaC30H37FN4O2
Molecular Weight504.65 g/mol
Exact Mass504.29
IUPAC NameN-[[2-[1-[[1-[3-[(Z)-1-amino-3-heptan-4-yliminoprop-1-en-2-yl]-5-fluorophenyl]cyclopropyl]amino]ethenyl]phenyl]methyl]-2-oxoacetamide
SMILESC=C(NC1(c2cc(F)cc(C(=C/N)/C=N/C(CCC)CCC)c2)CC1)c1ccccc1CNC(=O)C=O
InChIInChI=1S/C30H37FN4O2/c1-4-8-27(9-5-2)33-19-24(17-32)23-14-25(16-26(31)15-23)30(12-13-30)35-21(3)28-11-7-6-10-22(28)18-34-29(37)20-36/h6-7,10-11,14-17,19-20,27,35H,3-5,8-9,12-13,18,32H2,1-2H3,(H,34,37)/b24-17+,33-19+
InChIKeyNGVYFQQYVXMVEV-RYRZMAHCSA-N
XLogP5.23
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[1-[[1-[3-[(Z)-1-amino-3-heptan-4-yliminoprop-1-en-2-yl]-5-fluorophenyl]cyclopropyl]amino]ethenyl]phenyl]methyl]-2-oxoacetamide?
The IUPAC name of N-[[2-[1-[[1-[3-[(Z)-1-amino-3-heptan-4-yliminoprop-1-en-2-yl]-5-fluorophenyl]cyclopropyl]amino]ethenyl]phenyl]methyl]-2-oxoacetamide (CID 171821568) is N-[[2-[1-[[1-[3-[(Z)-1-amino-3-heptan-4-yliminoprop-1-en-2-yl]-5-fluorophenyl]cyclopropyl]amino]ethenyl]phenyl]methyl]-2-oxoacetamide.
What is the SMILES notation for N-[[2-[1-[[1-[3-[(Z)-1-amino-3-heptan-4-yliminoprop-1-en-2-yl]-5-fluorophenyl]cyclopropyl]amino]ethenyl]phenyl]methyl]-2-oxoacetamide?
The canonical SMILES for N-[[2-[1-[[1-[3-[(Z)-1-amino-3-heptan-4-yliminoprop-1-en-2-yl]-5-fluorophenyl]cyclopropyl]amino]ethenyl]phenyl]methyl]-2-oxoacetamide is C=C(NC1(c2cc(F)cc(C(=C/N)/C=N/C(CCC)CCC)c2)CC1)c1ccccc1CNC(=O)C=O.
What is the InChIKey of N-[[2-[1-[[1-[3-[(Z)-1-amino-3-heptan-4-yliminoprop-1-en-2-yl]-5-fluorophenyl]cyclopropyl]amino]ethenyl]phenyl]methyl]-2-oxoacetamide?
The InChIKey is NGVYFQQYVXMVEV-RYRZMAHCSA-N. The full InChI is InChI=1S/C30H37FN4O2/c1-4-8-27(9-5-2)33-19-24(17-32)23-14-25(16-26(31)15-23)30(12-13-30)35-21(3)28-11-7-6-10-22(28)18-34-29(37)20-36/h6-7,10-11,14-17,19-20,27,35H,3-5,8-9,12-13,18,32H2,1-2H3,(H,34,37)/b24-17+,33-19+.
What are the key properties of N-[[2-[1-[[1-[3-[(Z)-1-amino-3-heptan-4-yliminoprop-1-en-2-yl]-5-fluorophenyl]cyclopropyl]amino]ethenyl]phenyl]methyl]-2-oxoacetamide?
N-[[2-[1-[[1-[3-[(Z)-1-amino-3-heptan-4-yliminoprop-1-en-2-yl]-5-fluorophenyl]cyclopropyl]amino]ethenyl]phenyl]methyl]-2-oxoacetamide has a molecular weight of 504.65 g/mol, XLogP of 5.23, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[1-[[1-[3-[(Z)-1-amino-3-heptan-4-yliminoprop-1-en-2-yl]-5-fluorophenyl]cyclopropyl]amino]ethenyl]phenyl]methyl]-2-oxoacetamide is sourced from PubChem (CID 171821568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).