tert-butyl N-[5-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-1-methyl-1-benzothiophen-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C36H32FN3O7S — CID 143773733

IUPACtert-butyl N-[5-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-1-methyl-1-benzothiophen-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCS1=C=C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2cc(Cn3c4cc(F)c5ccoc5c4c4c5cccnc5oc(=O)c43)ccc21
InChIInChI=1S/C36H32FN3O7S/c1-35(2,3)46-33(42)40(34(43)47-36(4,5)6)25-18-48(7)26-11-10-19(15-22(25)26)17-39-24-16-23(37)20-12-14-44-30(20)28(24)27-21-9-8-13-38-31(21)45-32(41)29(27)39/h8-16H,17H2,1-7H3
InChIKeyRYOWTRWSVUVEFJ-UHFFFAOYSA-N
MW669.73 g/mol
LogP8.41
Rot. Bonds3

About tert-butyl N-[5-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-1-methyl-1-benzothiophen-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-1-methyl-1-benzothiophen-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 143773733) has the molecular formula C36H32FN3O7S and a molecular weight of 669.73 g/mol. Its IUPAC name is tert-butyl N-[5-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-1-methyl-1-benzothiophen-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-1-methyl-1-benzothiophen-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID143773733
Molecular FormulaC36H32FN3O7S
Molecular Weight669.73 g/mol
Exact Mass669.19
IUPAC Nametert-butyl N-[5-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-1-methyl-1-benzothiophen-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCS1=C=C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2cc(Cn3c4cc(F)c5ccoc5c4c4c5cccnc5oc(=O)c43)ccc21
InChIInChI=1S/C36H32FN3O7S/c1-35(2,3)46-33(42)40(34(43)47-36(4,5)6)25-18-48(7)26-11-10-19(15-22(25)26)17-39-24-16-23(37)20-12-14-44-30(20)28(24)27-21-9-8-13-38-31(21)45-32(41)29(27)39/h8-16H,17H2,1-7H3
InChIKeyRYOWTRWSVUVEFJ-UHFFFAOYSA-N
XLogP8.41
TPSA117.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.73
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-1-methyl-1-benzothiophen-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-1-methyl-1-benzothiophen-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-1-methyl-1-benzothiophen-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 143773733) is tert-butyl N-[5-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-1-methyl-1-benzothiophen-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-1-methyl-1-benzothiophen-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-1-methyl-1-benzothiophen-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CS1=C=C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2cc(Cn3c4cc(F)c5ccoc5c4c4c5cccnc5oc(=O)c43)ccc21.
What is the InChIKey of tert-butyl N-[5-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-1-methyl-1-benzothiophen-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is RYOWTRWSVUVEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN3O7S/c1-35(2,3)46-33(42)40(34(43)47-36(4,5)6)25-18-48(7)26-11-10-19(15-22(25)26)17-39-24-16-23(37)20-12-14-44-30(20)28(24)27-21-9-8-13-38-31(21)45-32(41)29(27)39/h8-16H,17H2,1-7H3.
What are the key properties of tert-butyl N-[5-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-1-methyl-1-benzothiophen-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-1-methyl-1-benzothiophen-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 669.73 g/mol, XLogP of 8.41, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-1-methyl-1-benzothiophen-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 143773733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).