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

C21H28FN3O2 — CID 58080794

IUPACtert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2ccc3cnccc3c2)[C@H](CF)C1
InChIInChI=1S/C21H28FN3O2/c1-21(2,3)27-20(26)25-10-4-9-24(19(12-22)15-25)14-16-5-6-18-13-23-8-7-17(18)11-16/h5-8,11,13,19H,4,9-10,12,14-15H2,1-3H3/t19-/m1/s1
InChIKeyFHHDMNOMCJFFKL-LJQANCHMSA-N
MW373.47 g/mol
LogP4.02
Rot. Bonds3

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

tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazepane-1-carboxylate (PubChem CID 58080794) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazepane-1-carboxylate
PubChem CID58080794
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Nametert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2ccc3cnccc3c2)[C@H](CF)C1
InChIInChI=1S/C21H28FN3O2/c1-21(2,3)27-20(26)25-10-4-9-24(19(12-22)15-25)14-16-5-6-18-13-23-8-7-17(18)11-16/h5-8,11,13,19H,4,9-10,12,14-15H2,1-3H3/t19-/m1/s1
InChIKeyFHHDMNOMCJFFKL-LJQANCHMSA-N
XLogP4.02
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.02
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-diazepane-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazepane-1-carboxylate (CID 58080794) is tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(Cc2ccc3cnccc3c2)[C@H](CF)C1.
What is the InChIKey of tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazepane-1-carboxylate?
The InChIKey is FHHDMNOMCJFFKL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-21(2,3)27-20(26)25-10-4-9-24(19(12-22)15-25)14-16-5-6-18-13-23-8-7-17(18)11-16/h5-8,11,13,19H,4,9-10,12,14-15H2,1-3H3/t19-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazepane-1-carboxylate?
tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazepane-1-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 4.02, 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-diazepane-1-carboxylate is sourced from PubChem (CID 58080794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).