tert-butyl N-[(2R)-2-[(7-fluoroisoquinolin-6-yl)methylamino]propyl]-N-(3-hydroxypropyl)carbamate

C21H30FN3O3 — CID 58080882

IUPACtert-butyl N-[(2R)-2-[(7-fluoroisoquinolin-6-yl)methylamino]propyl]-N-(3-hydroxypropyl)carbamate
SMILESC[C@H](CN(CCCO)C(=O)OC(C)(C)C)NCc1cc2ccncc2cc1F
InChIInChI=1S/C21H30FN3O3/c1-15(14-25(8-5-9-26)20(27)28-21(2,3)4)24-13-18-10-16-6-7-23-12-17(16)11-19(18)22/h6-7,10-12,15,24,26H,5,8-9,13-14H2,1-4H3/t15-/m1/s1
InChIKeyFVBHTLCFVQNEPE-OAHLLOKOSA-N
MW391.49 g/mol
LogP3.47
Rot. Bonds8

About tert-butyl N-[(2R)-2-[(7-fluoroisoquinolin-6-yl)methylamino]propyl]-N-(3-hydroxypropyl)carbamate

tert-butyl N-[(2R)-2-[(7-fluoroisoquinolin-6-yl)methylamino]propyl]-N-(3-hydroxypropyl)carbamate (PubChem CID 58080882) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[(7-fluoroisoquinolin-6-yl)methylamino]propyl]-N-(3-hydroxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[(7-fluoroisoquinolin-6-yl)methylamino]propyl]-N-(3-hydroxypropyl)carbamate
PubChem CID58080882
Molecular FormulaC21H30FN3O3
Molecular Weight391.49 g/mol
Exact Mass391.23
IUPAC Nametert-butyl N-[(2R)-2-[(7-fluoroisoquinolin-6-yl)methylamino]propyl]-N-(3-hydroxypropyl)carbamate
SMILESC[C@H](CN(CCCO)C(=O)OC(C)(C)C)NCc1cc2ccncc2cc1F
InChIInChI=1S/C21H30FN3O3/c1-15(14-25(8-5-9-26)20(27)28-21(2,3)4)24-13-18-10-16-6-7-23-12-17(16)11-19(18)22/h6-7,10-12,15,24,26H,5,8-9,13-14H2,1-4H3/t15-/m1/s1
InChIKeyFVBHTLCFVQNEPE-OAHLLOKOSA-N
XLogP3.47
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[(7-fluoroisoquinolin-6-yl)methylamino]propyl]-N-(3-hydroxypropyl)carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[(7-fluoroisoquinolin-6-yl)methylamino]propyl]-N-(3-hydroxypropyl)carbamate (CID 58080882) is tert-butyl N-[(2R)-2-[(7-fluoroisoquinolin-6-yl)methylamino]propyl]-N-(3-hydroxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[(7-fluoroisoquinolin-6-yl)methylamino]propyl]-N-(3-hydroxypropyl)carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[(7-fluoroisoquinolin-6-yl)methylamino]propyl]-N-(3-hydroxypropyl)carbamate is C[C@H](CN(CCCO)C(=O)OC(C)(C)C)NCc1cc2ccncc2cc1F.
What is the InChIKey of tert-butyl N-[(2R)-2-[(7-fluoroisoquinolin-6-yl)methylamino]propyl]-N-(3-hydroxypropyl)carbamate?
The InChIKey is FVBHTLCFVQNEPE-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H30FN3O3/c1-15(14-25(8-5-9-26)20(27)28-21(2,3)4)24-13-18-10-16-6-7-23-12-17(16)11-19(18)22/h6-7,10-12,15,24,26H,5,8-9,13-14H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-[(7-fluoroisoquinolin-6-yl)methylamino]propyl]-N-(3-hydroxypropyl)carbamate?
tert-butyl N-[(2R)-2-[(7-fluoroisoquinolin-6-yl)methylamino]propyl]-N-(3-hydroxypropyl)carbamate has a molecular weight of 391.49 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[(7-fluoroisoquinolin-6-yl)methylamino]propyl]-N-(3-hydroxypropyl)carbamate is sourced from PubChem (CID 58080882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).