tert-butyl N-[2-fluoro-4-[5'-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]phenyl]carbamate

C43H48F2N2O4 — CID 150705416

IUPACtert-butyl N-[2-fluoro-4-[5'-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc3c(c2)C2(CC3(C)C)CC(C)(C)c3ccc(-c4ccc(NC(=O)OC(C)(C)C)c(F)c4)cc32)cc1F
InChIInChI=1S/C43H48F2N2O4/c1-39(2,3)50-37(48)46-35-17-13-27(21-33(35)44)25-11-15-29-31(19-25)43(23-41(29,7)8)24-42(9,10)30-16-12-26(20-32(30)43)28-14-18-36(34(45)22-28)47-38(49)51-40(4,5)6/h11-22H,23-24H2,1-10H3,(H,46,48)(H,47,49)
InChIKeyJMTJVZRJJVWLNW-UHFFFAOYSA-N
MW694.86 g/mol
LogP11.64
Rot. Bonds4

About tert-butyl N-[2-fluoro-4-[5'-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]phenyl]carbamate

tert-butyl N-[2-fluoro-4-[5'-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]phenyl]carbamate (PubChem CID 150705416) has the molecular formula C43H48F2N2O4 and a molecular weight of 694.86 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-4-[5'-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-4-[5'-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]phenyl]carbamate
PubChem CID150705416
Molecular FormulaC43H48F2N2O4
Molecular Weight694.86 g/mol
Exact Mass694.36
IUPAC Nametert-butyl N-[2-fluoro-4-[5'-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc3c(c2)C2(CC3(C)C)CC(C)(C)c3ccc(-c4ccc(NC(=O)OC(C)(C)C)c(F)c4)cc32)cc1F
InChIInChI=1S/C43H48F2N2O4/c1-39(2,3)50-37(48)46-35-17-13-27(21-33(35)44)25-11-15-29-31(19-25)43(23-41(29,7)8)24-42(9,10)30-16-12-26(20-32(30)43)28-14-18-36(34(45)22-28)47-38(49)51-40(4,5)6/h11-22H,23-24H2,1-10H3,(H,46,48)(H,47,49)
InChIKeyJMTJVZRJJVWLNW-UHFFFAOYSA-N
XLogP11.64
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 511.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-fluoro-4-[5'-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate
CID 153378805
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-[2-fluoro-4-[4-(hydroxymethyl)cyclohexen-1-yl]phenyl]carbamate
CID 176886479
tert-butyl N-[4-(5-amino-6,8-difluoro-4-oxochromen-2-yl)-2-fluorophenyl]carbamate
CID 19434972
tert-butyl N-[4-(4-fluorophenyl)-2-(methylamino)phenyl]carbamate
CID 147462087
tert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate
CID 168537909
tert-butyl N-[2-fluoro-4-(4-methylcyclohexyl)phenyl]carbamate
CID 90960498
tert-butyl N-[2-fluoro-4-(3-hydroxyprop-1-enyl)phenyl]carbamate
CID 169454209
[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid
CID 174589000
tert-butyl N-(2,4-difluorophenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-difluoroaniline
CID 159153378
tert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate
CID 170800686
tert-butyl N-[2-fluoro-4-(4-sulfanylbut-1-enyl)phenyl]carbamate
CID 170479329

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-4-[5'-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-4-[5'-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]phenyl]carbamate (CID 150705416) is tert-butyl N-[2-fluoro-4-[5'-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-4-[5'-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-4-[5'-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccc3c(c2)C2(CC3(C)C)CC(C)(C)c3ccc(-c4ccc(NC(=O)OC(C)(C)C)c(F)c4)cc32)cc1F.
What is the InChIKey of tert-butyl N-[2-fluoro-4-[5'-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]phenyl]carbamate?
The InChIKey is JMTJVZRJJVWLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F2N2O4/c1-39(2,3)50-37(48)46-35-17-13-27(21-33(35)44)25-11-15-29-31(19-25)43(23-41(29,7)8)24-42(9,10)30-16-12-26(20-32(30)43)28-14-18-36(34(45)22-28)47-38(49)51-40(4,5)6/h11-22H,23-24H2,1-10H3,(H,46,48)(H,47,49).
What are the key properties of tert-butyl N-[2-fluoro-4-[5'-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]phenyl]carbamate?
tert-butyl N-[2-fluoro-4-[5'-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]phenyl]carbamate has a molecular weight of 694.86 g/mol, XLogP of 11.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-4-[5'-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]phenyl]carbamate is sourced from PubChem (CID 150705416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).