[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid

C29H29FN4O6S — CID 67448399

IUPAC[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc2c(c1)OCCO2)CN(C(=O)O)c1ncc(-c2ccc3cnc(F)cc3c2)s1
InChIInChI=1S/C29H29FN4O6S/c1-29(2,3)40-27(35)33-21(10-17-4-7-22-23(11-17)39-9-8-38-22)16-34(28(36)37)26-32-15-24(41-26)18-5-6-19-14-31-25(30)13-20(19)12-18/h4-7,11-15,21H,8-10,16H2,1-3H3,(H,33,35)(H,36,37)/t21-/m1/s1
InChIKeyVHOYNHUNNUZPRV-OAQYLSRUSA-N
MW580.64 g/mol
LogP5.89
Rot. Bonds7

About [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid

[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid (PubChem CID 67448399) has the molecular formula C29H29FN4O6S and a molecular weight of 580.64 g/mol. Its IUPAC name is [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid
PubChem CID67448399
Molecular FormulaC29H29FN4O6S
Molecular Weight580.64 g/mol
Exact Mass580.18
IUPAC Name[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc2c(c1)OCCO2)CN(C(=O)O)c1ncc(-c2ccc3cnc(F)cc3c2)s1
InChIInChI=1S/C29H29FN4O6S/c1-29(2,3)40-27(35)33-21(10-17-4-7-22-23(11-17)39-9-8-38-22)16-34(28(36)37)26-32-15-24(41-26)18-5-6-19-14-31-25(30)13-20(19)12-18/h4-7,11-15,21H,8-10,16H2,1-3H3,(H,33,35)(H,36,37)/t21-/m1/s1
InChIKeyVHOYNHUNNUZPRV-OAQYLSRUSA-N
XLogP5.89
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid?
The IUPAC name of [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid (CID 67448399) is [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid?
The canonical SMILES for [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid is CC(C)(C)OC(=O)N[C@H](Cc1ccc2c(c1)OCCO2)CN(C(=O)O)c1ncc(-c2ccc3cnc(F)cc3c2)s1.
What is the InChIKey of [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid?
The InChIKey is VHOYNHUNNUZPRV-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H29FN4O6S/c1-29(2,3)40-27(35)33-21(10-17-4-7-22-23(11-17)39-9-8-38-22)16-34(28(36)37)26-32-15-24(41-26)18-5-6-19-14-31-25(30)13-20(19)12-18/h4-7,11-15,21H,8-10,16H2,1-3H3,(H,33,35)(H,36,37)/t21-/m1/s1.
What are the key properties of [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid?
[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid has a molecular weight of 580.64 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid is sourced from PubChem (CID 67448399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).