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

C26H30F3N5O2 — CID 145208315

IUPACmethyl (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
SMILESC/N=N/N=C(\N)c1ccc2c(c1)CC(C)N(CC(C)(C)F)C2c1c(F)cc(/C=C/C(=O)OC)cc1F
InChIInChI=1S/C26H30F3N5O2/c1-15-10-18-13-17(25(30)32-33-31-4)7-8-19(18)24(34(15)14-26(2,3)29)23-20(27)11-16(12-21(23)28)6-9-22(35)36-5/h6-9,11-13,15,24H,10,14H2,1-5H3,(H2,30,31,32)/b9-6+
InChIKeyRXGHWNDTALDSHD-RMKNXTFCSA-N
MW501.55 g/mol
LogP4.94
Rot. Bonds7

About 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

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 (PubChem CID 145208315) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID145208315
Molecular FormulaC26H30F3N5O2
Molecular Weight501.55 g/mol
Exact Mass501.24
IUPAC Namemethyl (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
SMILESC/N=N/N=C(\N)c1ccc2c(c1)CC(C)N(CC(C)(C)F)C2c1c(F)cc(/C=C/C(=O)OC)cc1F
InChIInChI=1S/C26H30F3N5O2/c1-15-10-18-13-17(25(30)32-33-31-4)7-8-19(18)24(34(15)14-26(2,3)29)23-20(27)11-16(12-21(23)28)6-9-22(35)36-5/h6-9,11-13,15,24H,10,14H2,1-5H3,(H2,30,31,32)/b9-6+
InChIKeyRXGHWNDTALDSHD-RMKNXTFCSA-N
XLogP4.94
TPSA92.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[(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
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
(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-[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
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-[(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-[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-[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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=N/N=C(\N)c1ccc2c(c1)CC(C)N(CC(C)(C)F)C2c1c(F)cc(/C=C/C(=O)OC)cc1F.
What is the InChIKey of 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?
The InChIKey is RXGHWNDTALDSHD-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H30F3N5O2/c1-15-10-18-13-17(25(30)32-33-31-4)7-8-19(18)24(34(15)14-26(2,3)29)23-20(27)11-16(12-21(23)28)6-9-22(35)36-5/h6-9,11-13,15,24H,10,14H2,1-5H3,(H2,30,31,32)/b9-6+.
What are the key properties of 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?
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 has a molecular weight of 501.55 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145208315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).