heptan-4-yl (6S)-8a-amino-6-[(3Z)-3-amino-3-fluoroiminopropyl]-6-fluoro-1,2,3,4,4a,5,7,8-octahydroisoquinoline-3-carboxylate

C20H36F2N4O2 — CID 162432825

IUPACheptan-4-yl (6S)-8a-amino-6-[(3Z)-3-amino-3-fluoroiminopropyl]-6-fluoro-1,2,3,4,4a,5,7,8-octahydroisoquinoline-3-carboxylate
SMILESCCCC(CCC)OC(=O)C1CC2C[C@@](F)(CC/C(N)=N/F)CCC2(N)CN1
InChIInChI=1S/C20H36F2N4O2/c1-3-5-15(6-4-2)28-18(27)16-11-14-12-19(21,8-7-17(23)26-22)9-10-20(14,24)13-25-16/h14-16,25H,3-13,24H2,1-2H3,(H2,23,26)/t14?,16?,19-,20?/m1/s1
InChIKeyCAOSJKLABJKLMA-HPXPDKBJSA-N
MW402.53 g/mol
LogP3.09
Rot. Bonds9

About heptan-4-yl (6S)-8a-amino-6-[(3Z)-3-amino-3-fluoroiminopropyl]-6-fluoro-1,2,3,4,4a,5,7,8-octahydroisoquinoline-3-carboxylate

heptan-4-yl (6S)-8a-amino-6-[(3Z)-3-amino-3-fluoroiminopropyl]-6-fluoro-1,2,3,4,4a,5,7,8-octahydroisoquinoline-3-carboxylate (PubChem CID 162432825) has the molecular formula C20H36F2N4O2 and a molecular weight of 402.53 g/mol. Its IUPAC name is heptan-4-yl (6S)-8a-amino-6-[(3Z)-3-amino-3-fluoroiminopropyl]-6-fluoro-1,2,3,4,4a,5,7,8-octahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameheptan-4-yl (6S)-8a-amino-6-[(3Z)-3-amino-3-fluoroiminopropyl]-6-fluoro-1,2,3,4,4a,5,7,8-octahydroisoquinoline-3-carboxylate
PubChem CID162432825
Molecular FormulaC20H36F2N4O2
Molecular Weight402.53 g/mol
Exact Mass402.28
IUPAC Nameheptan-4-yl (6S)-8a-amino-6-[(3Z)-3-amino-3-fluoroiminopropyl]-6-fluoro-1,2,3,4,4a,5,7,8-octahydroisoquinoline-3-carboxylate
SMILESCCCC(CCC)OC(=O)C1CC2C[C@@](F)(CC/C(N)=N/F)CCC2(N)CN1
InChIInChI=1S/C20H36F2N4O2/c1-3-5-15(6-4-2)28-18(27)16-11-14-12-19(21,8-7-17(23)26-22)9-10-20(14,24)13-25-16/h14-16,25H,3-13,24H2,1-2H3,(H2,23,26)/t14?,16?,19-,20?/m1/s1
InChIKeyCAOSJKLABJKLMA-HPXPDKBJSA-N
XLogP3.09
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of heptan-4-yl (6S)-8a-amino-6-[(3Z)-3-amino-3-fluoroiminopropyl]-6-fluoro-1,2,3,4,4a,5,7,8-octahydroisoquinoline-3-carboxylate?
The IUPAC name of heptan-4-yl (6S)-8a-amino-6-[(3Z)-3-amino-3-fluoroiminopropyl]-6-fluoro-1,2,3,4,4a,5,7,8-octahydroisoquinoline-3-carboxylate (CID 162432825) is heptan-4-yl (6S)-8a-amino-6-[(3Z)-3-amino-3-fluoroiminopropyl]-6-fluoro-1,2,3,4,4a,5,7,8-octahydroisoquinoline-3-carboxylate.
What is the SMILES notation for heptan-4-yl (6S)-8a-amino-6-[(3Z)-3-amino-3-fluoroiminopropyl]-6-fluoro-1,2,3,4,4a,5,7,8-octahydroisoquinoline-3-carboxylate?
The canonical SMILES for heptan-4-yl (6S)-8a-amino-6-[(3Z)-3-amino-3-fluoroiminopropyl]-6-fluoro-1,2,3,4,4a,5,7,8-octahydroisoquinoline-3-carboxylate is CCCC(CCC)OC(=O)C1CC2C[C@@](F)(CC/C(N)=N/F)CCC2(N)CN1.
What is the InChIKey of heptan-4-yl (6S)-8a-amino-6-[(3Z)-3-amino-3-fluoroiminopropyl]-6-fluoro-1,2,3,4,4a,5,7,8-octahydroisoquinoline-3-carboxylate?
The InChIKey is CAOSJKLABJKLMA-HPXPDKBJSA-N. The full InChI is InChI=1S/C20H36F2N4O2/c1-3-5-15(6-4-2)28-18(27)16-11-14-12-19(21,8-7-17(23)26-22)9-10-20(14,24)13-25-16/h14-16,25H,3-13,24H2,1-2H3,(H2,23,26)/t14?,16?,19-,20?/m1/s1.
What are the key properties of heptan-4-yl (6S)-8a-amino-6-[(3Z)-3-amino-3-fluoroiminopropyl]-6-fluoro-1,2,3,4,4a,5,7,8-octahydroisoquinoline-3-carboxylate?
heptan-4-yl (6S)-8a-amino-6-[(3Z)-3-amino-3-fluoroiminopropyl]-6-fluoro-1,2,3,4,4a,5,7,8-octahydroisoquinoline-3-carboxylate has a molecular weight of 402.53 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-4-yl (6S)-8a-amino-6-[(3Z)-3-amino-3-fluoroiminopropyl]-6-fluoro-1,2,3,4,4a,5,7,8-octahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 162432825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).