6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid

C18H32FN5O4 — CID 168971480

IUPAC6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CCC(F)(CC/C(=N/N)NN)CC2CC1C(=O)O
InChIInChI=1S/C18H32FN5O4/c1-17(2,3)28-16(27)24-10-11-4-6-18(19,7-5-14(22-20)23-21)9-12(11)8-13(24)15(25)26/h11-13H,4-10,20-21H2,1-3H3,(H,22,23)(H,25,26)
InChIKeyYRVHUUFRWULXIU-UHFFFAOYSA-N
MW401.48 g/mol
LogP1.72
Rot. Bonds4

About 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid

6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid (PubChem CID 168971480) has the molecular formula C18H32FN5O4 and a molecular weight of 401.48 g/mol. Its IUPAC name is 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid
PubChem CID168971480
Molecular FormulaC18H32FN5O4
Molecular Weight401.48 g/mol
Exact Mass401.24
IUPAC Name6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CCC(F)(CC/C(=N/N)NN)CC2CC1C(=O)O
InChIInChI=1S/C18H32FN5O4/c1-17(2,3)28-16(27)24-10-11-4-6-18(19,7-5-14(22-20)23-21)9-12(11)8-13(24)15(25)26/h11-13H,4-10,20-21H2,1-3H3,(H,22,23)(H,25,26)
InChIKeyYRVHUUFRWULXIU-UHFFFAOYSA-N
XLogP1.72
TPSA143.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(2S,4R)-4-[(1S)-2,2-difluorocyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86337745
(2S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2756008
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 139024027
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67085688
(2S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86723602
ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 172626143
(2R,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 95180526
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 89321697

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid (CID 168971480) is 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid is CC(C)(C)OC(=O)N1CC2CCC(F)(CC/C(=N/N)NN)CC2CC1C(=O)O.
What is the InChIKey of 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid?
The InChIKey is YRVHUUFRWULXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32FN5O4/c1-17(2,3)28-16(27)24-10-11-4-6-18(19,7-5-14(22-20)23-21)9-12(11)8-13(24)15(25)26/h11-13H,4-10,20-21H2,1-3H3,(H,22,23)(H,25,26).
What are the key properties of 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid?
6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid has a molecular weight of 401.48 g/mol, XLogP of 1.72, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 168971480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).