tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamate

C33H37FN4O6S — CID 70876799

IUPACtert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc2c(c1)OCCO2)CN(C(=O)OC(C)(C)C)c1ncc(-c2ccc3cnc(F)cc3c2)s1
InChIInChI=1S/C33H37FN4O6S/c1-32(2,3)43-30(39)37-24(13-20-7-10-25-26(14-20)42-12-11-41-25)19-38(31(40)44-33(4,5)6)29-36-18-27(45-29)21-8-9-22-17-35-28(34)16-23(22)15-21/h7-10,14-18,24H,11-13,19H2,1-6H3,(H,37,39)
InChIKeyMQQDUBNHQKTQAJ-UHFFFAOYSA-N
MW636.75 g/mol
LogP7.15
Rot. Bonds7

About tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamate

tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamate (PubChem CID 70876799) has the molecular formula C33H37FN4O6S and a molecular weight of 636.75 g/mol. Its IUPAC name is tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamate
PubChem CID70876799
Molecular FormulaC33H37FN4O6S
Molecular Weight636.75 g/mol
Exact Mass636.24
IUPAC Nametert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc2c(c1)OCCO2)CN(C(=O)OC(C)(C)C)c1ncc(-c2ccc3cnc(F)cc3c2)s1
InChIInChI=1S/C33H37FN4O6S/c1-32(2,3)43-30(39)37-24(13-20-7-10-25-26(14-20)42-12-11-41-25)19-38(31(40)44-33(4,5)6)29-36-18-27(45-29)21-8-9-22-17-35-28(34)16-23(22)15-21/h7-10,14-18,24H,11-13,19H2,1-6H3,(H,37,39)
InChIKeyMQQDUBNHQKTQAJ-UHFFFAOYSA-N
XLogP7.15
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamate (CID 70876799) is tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc2c(c1)OCCO2)CN(C(=O)OC(C)(C)C)c1ncc(-c2ccc3cnc(F)cc3c2)s1.
What is the InChIKey of tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is MQQDUBNHQKTQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O6S/c1-32(2,3)43-30(39)37-24(13-20-7-10-25-26(14-20)42-12-11-41-25)19-38(31(40)44-33(4,5)6)29-36-18-27(45-29)21-8-9-22-17-35-28(34)16-23(22)15-21/h7-10,14-18,24H,11-13,19H2,1-6H3,(H,37,39).
What are the key properties of tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 636.75 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 70876799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).