[(aminodiazenyl)-[1-[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylidene]azanium

C25H29F3N5O2+ — CID 145208257

IUPAC[(aminodiazenyl)-[1-[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylidene]azanium
SMILESCOC(=O)/C=C/c1cc(F)c(C2c3ccc(C(=[NH2+])/N=N/N)cc3CC(C)N2CC(C)(C)F)c(F)c1
InChIInChI=1S/C25H28F3N5O2/c1-14-9-17-12-16(24(29)31-32-30)6-7-18(17)23(33(14)13-25(2,3)28)22-19(26)10-15(11-20(22)27)5-8-21(34)35-4/h5-8,10-12,14,23H,9,13H2,1-4H3,(H3,29,30,31)/p+1/b8-5+
InChIKeyOZFFJWAGJZGNIC-VMPITWQZSA-O
MW488.53 g/mol
LogP3.07
Rot. Bonds6

About [(aminodiazenyl)-[1-[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylidene]azanium

[(aminodiazenyl)-[1-[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylidene]azanium (PubChem CID 145208257) has the molecular formula C25H29F3N5O2+ and a molecular weight of 488.53 g/mol. Its IUPAC name is [(aminodiazenyl)-[1-[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylidene]azanium.

Molecular Properties

Compound Name[(aminodiazenyl)-[1-[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylidene]azanium
PubChem CID145208257
Molecular FormulaC25H29F3N5O2+
Molecular Weight488.53 g/mol
Exact Mass488.23
IUPAC Name[(aminodiazenyl)-[1-[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylidene]azanium
SMILESCOC(=O)/C=C/c1cc(F)c(C2c3ccc(C(=[NH2+])/N=N/N)cc3CC(C)N2CC(C)(C)F)c(F)c1
InChIInChI=1S/C25H28F3N5O2/c1-14-9-17-12-16(24(29)31-32-30)6-7-18(17)23(33(14)13-25(2,3)28)22-19(26)10-15(11-20(22)27)5-8-21(34)35-4/h5-8,10-12,14,23H,9,13H2,1-4H3,(H3,29,30,31)/p+1/b8-5+
InChIKeyOZFFJWAGJZGNIC-VMPITWQZSA-O
XLogP3.07
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-[(Z)-N'-(methyldiazenyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate
CID 145208315
methyl (E)-3-[4-[(1S,3R)-6-cyano-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
CID 135356337
methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(2-trimethylsilylethynyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate
CID 140879497
methyl (E)-3-[3,5-difluoro-4-[(6R,8S)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl]phenyl]prop-2-enoate
CID 134610861
methyl (E)-3-[4-[6-(3-cyclopropyl-2-oxopropoxy)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
CID 158019504
methyl (E)-3-[4-[(1R,3S)-6-acetyloxy-2-(2-fluoro-2-methylpropyl)-7-formyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
CID 135356331
(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(N'-propanoylcarbamimidoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;ethanimine
CID 145208300
methyl (E)-3-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate
CID 145426483
(E)-3-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoate
CID 159826890
(E)-3-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 134447273
(E)-3-[4-[(5S,7S)-7-[[(E)-3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]prop-2-enoyl]oxymethyl]-6-(2-fluoro-2-methylpropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 135134214
(E)-3-[4-[(1S,3R)-6-(1-cyclopropylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 139401564

Frequently Asked Questions

What is the IUPAC name of [(aminodiazenyl)-[1-[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylidene]azanium?
The IUPAC name of [(aminodiazenyl)-[1-[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylidene]azanium (CID 145208257) is [(aminodiazenyl)-[1-[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylidene]azanium.
What is the SMILES notation for [(aminodiazenyl)-[1-[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylidene]azanium?
The canonical SMILES for [(aminodiazenyl)-[1-[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylidene]azanium is COC(=O)/C=C/c1cc(F)c(C2c3ccc(C(=[NH2+])/N=N/N)cc3CC(C)N2CC(C)(C)F)c(F)c1.
What is the InChIKey of [(aminodiazenyl)-[1-[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylidene]azanium?
The InChIKey is OZFFJWAGJZGNIC-VMPITWQZSA-O. The full InChI is InChI=1S/C25H28F3N5O2/c1-14-9-17-12-16(24(29)31-32-30)6-7-18(17)23(33(14)13-25(2,3)28)22-19(26)10-15(11-20(22)27)5-8-21(34)35-4/h5-8,10-12,14,23H,9,13H2,1-4H3,(H3,29,30,31)/p+1/b8-5+.
What are the key properties of [(aminodiazenyl)-[1-[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylidene]azanium?
[(aminodiazenyl)-[1-[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylidene]azanium has a molecular weight of 488.53 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(aminodiazenyl)-[1-[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylidene]azanium is sourced from PubChem (CID 145208257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).