N-[(3Z,5E)-2,2-difluoro-6-[(3-isoquinolin-4-yl-2-pyridinyl)oxy]hepta-3,5-dien-3-yl]methanimine

C22H19F2N3O — CID 135246603

IUPACN-[(3Z,5E)-2,2-difluoro-6-[(3-isoquinolin-4-yl-2-pyridinyl)oxy]hepta-3,5-dien-3-yl]methanimine
SMILESC=N/C(=C\C=C(/C)Oc1ncccc1-c1cncc2ccccc12)C(C)(F)F
InChIInChI=1S/C22H19F2N3O/c1-15(10-11-20(25-3)22(2,23)24)28-21-18(9-6-12-27-21)19-14-26-13-16-7-4-5-8-17(16)19/h4-14H,3H2,1-2H3/b15-10+,20-11-
InChIKeyPCWTVSPORXOSTD-MBOPZJHMSA-N
MW379.41 g/mol
LogP5.82
Rot. Bonds6

About N-[(3Z,5E)-2,2-difluoro-6-[(3-isoquinolin-4-yl-2-pyridinyl)oxy]hepta-3,5-dien-3-yl]methanimine

N-[(3Z,5E)-2,2-difluoro-6-[(3-isoquinolin-4-yl-2-pyridinyl)oxy]hepta-3,5-dien-3-yl]methanimine (PubChem CID 135246603) has the molecular formula C22H19F2N3O and a molecular weight of 379.41 g/mol. Its IUPAC name is N-[(3Z,5E)-2,2-difluoro-6-[(3-isoquinolin-4-yl-2-pyridinyl)oxy]hepta-3,5-dien-3-yl]methanimine.

Molecular Properties

Compound NameN-[(3Z,5E)-2,2-difluoro-6-[(3-isoquinolin-4-yl-2-pyridinyl)oxy]hepta-3,5-dien-3-yl]methanimine
PubChem CID135246603
Molecular FormulaC22H19F2N3O
Molecular Weight379.41 g/mol
Exact Mass379.15
IUPAC NameN-[(3Z,5E)-2,2-difluoro-6-[(3-isoquinolin-4-yl-2-pyridinyl)oxy]hepta-3,5-dien-3-yl]methanimine
SMILESC=N/C(=C\C=C(/C)Oc1ncccc1-c1cncc2ccccc12)C(C)(F)F
InChIInChI=1S/C22H19F2N3O/c1-15(10-11-20(25-3)22(2,23)24)28-21-18(9-6-12-27-21)19-14-26-13-16-7-4-5-8-17(16)19/h4-14H,3H2,1-2H3/b15-10+,20-11-
InChIKeyPCWTVSPORXOSTD-MBOPZJHMSA-N
XLogP5.82
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.41
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5E)-2,2-difluoro-6-[(3-isoquinolin-4-yl-2-pyridinyl)oxy]hepta-3,5-dien-3-yl]methanimine?
The IUPAC name of N-[(3Z,5E)-2,2-difluoro-6-[(3-isoquinolin-4-yl-2-pyridinyl)oxy]hepta-3,5-dien-3-yl]methanimine (CID 135246603) is N-[(3Z,5E)-2,2-difluoro-6-[(3-isoquinolin-4-yl-2-pyridinyl)oxy]hepta-3,5-dien-3-yl]methanimine.
What is the SMILES notation for N-[(3Z,5E)-2,2-difluoro-6-[(3-isoquinolin-4-yl-2-pyridinyl)oxy]hepta-3,5-dien-3-yl]methanimine?
The canonical SMILES for N-[(3Z,5E)-2,2-difluoro-6-[(3-isoquinolin-4-yl-2-pyridinyl)oxy]hepta-3,5-dien-3-yl]methanimine is C=N/C(=C\C=C(/C)Oc1ncccc1-c1cncc2ccccc12)C(C)(F)F.
What is the InChIKey of N-[(3Z,5E)-2,2-difluoro-6-[(3-isoquinolin-4-yl-2-pyridinyl)oxy]hepta-3,5-dien-3-yl]methanimine?
The InChIKey is PCWTVSPORXOSTD-MBOPZJHMSA-N. The full InChI is InChI=1S/C22H19F2N3O/c1-15(10-11-20(25-3)22(2,23)24)28-21-18(9-6-12-27-21)19-14-26-13-16-7-4-5-8-17(16)19/h4-14H,3H2,1-2H3/b15-10+,20-11-.
What are the key properties of N-[(3Z,5E)-2,2-difluoro-6-[(3-isoquinolin-4-yl-2-pyridinyl)oxy]hepta-3,5-dien-3-yl]methanimine?
N-[(3Z,5E)-2,2-difluoro-6-[(3-isoquinolin-4-yl-2-pyridinyl)oxy]hepta-3,5-dien-3-yl]methanimine has a molecular weight of 379.41 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5E)-2,2-difluoro-6-[(3-isoquinolin-4-yl-2-pyridinyl)oxy]hepta-3,5-dien-3-yl]methanimine is sourced from PubChem (CID 135246603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).