tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazocane-1-carboxylate

C22H30FN3O2 — CID 58080845

IUPACtert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCN(Cc2ccc3cnccc3c2)[C@H](CF)C1
InChIInChI=1S/C22H30FN3O2/c1-22(2,3)28-21(27)26-11-5-4-10-25(20(13-23)16-26)15-17-6-7-19-14-24-9-8-18(19)12-17/h6-9,12,14,20H,4-5,10-11,13,15-16H2,1-3H3/t20-/m1/s1
InChIKeyRSCUQRKTYIYAPR-HXUWFJFHSA-N
MW387.50 g/mol
LogP4.41
Rot. Bonds3

About tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazocane-1-carboxylate

tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazocane-1-carboxylate (PubChem CID 58080845) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazocane-1-carboxylate
PubChem CID58080845
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Nametert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCN(Cc2ccc3cnccc3c2)[C@H](CF)C1
InChIInChI=1S/C22H30FN3O2/c1-22(2,3)28-21(27)26-11-5-4-10-25(20(13-23)16-26)15-17-6-7-19-14-24-9-8-18(19)12-17/h6-9,12,14,20H,4-5,10-11,13,15-16H2,1-3H3/t20-/m1/s1
InChIKeyRSCUQRKTYIYAPR-HXUWFJFHSA-N
XLogP4.41
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazocane-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazocane-1-carboxylate (CID 58080845) is tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazocane-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazocane-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazocane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCN(Cc2ccc3cnccc3c2)[C@H](CF)C1.
What is the InChIKey of tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazocane-1-carboxylate?
The InChIKey is RSCUQRKTYIYAPR-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H30FN3O2/c1-22(2,3)28-21(27)26-11-5-4-10-25(20(13-23)16-26)15-17-6-7-19-14-24-9-8-18(19)12-17/h6-9,12,14,20H,4-5,10-11,13,15-16H2,1-3H3/t20-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazocane-1-carboxylate?
tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazocane-1-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazocane-1-carboxylate is sourced from PubChem (CID 58080845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).