tert-butyl (4R,7R)-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate

About tert-butyl (4R,7R)-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate

tert-butyl (4R,7R)-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (PubChem CID 169254739) has the molecular formula C34H34F5N5O5S and a molecular weight of 719.73 g/mol. Its IUPAC name is tert-butyl (4R,7R)-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate.

Molecular Properties

Compound Name	tert-butyl (4R,7R)-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
PubChem CID	169254739
Molecular Formula	C34H34F5N5O5S
Molecular Weight	719.73 g/mol
Exact Mass	719.22
IUPAC Name	tert-butyl (4R,7R)-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
SMILES	C=CC[C@@H]1CN2c3nc(S(=O)(=O)CC)nc4c(F)c(-c5cccc6ccc(F)c(OC(F)(F)F)c56)nc(c34)CC[C@@H]2CN1C(=O)OC(C)(C)C
InChI	InChI=1S/C34H34F5N5O5S/c1-6-9-19-16-43-20(17-44(19)32(45)49-33(3,4)5)13-15-23-25-28(41-31(42-30(25)43)50(46,47)7-2)26(36)27(40-23)21-11-8-10-18-12-14-22(35)29(24(18)21)48-34(37,38)39/h6,8,10-12,14,19-20H,1,7,9,13,15-17H2,2-5H3/t19-,20-/m1/s1
InChIKey	UXZIJJMTAWIGSF-WOJBJXKFSA-N
XLogP	7.13
TPSA	114.82 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.73
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7R)-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

The IUPAC name of tert-butyl (4R,7R)-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (CID 169254739) is tert-butyl (4R,7R)-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate.

What is the SMILES notation for tert-butyl (4R,7R)-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

The canonical SMILES for tert-butyl (4R,7R)-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is C=CC[C@@H]1CN2c3nc(S(=O)(=O)CC)nc4c(F)c(-c5cccc6ccc(F)c(OC(F)(F)F)c56)nc(c34)CC[C@@H]2CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (4R,7R)-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

The InChIKey is UXZIJJMTAWIGSF-WOJBJXKFSA-N. The full InChI is InChI=1S/C34H34F5N5O5S/c1-6-9-19-16-43-20(17-44(19)32(45)49-33(3,4)5)13-15-23-25-28(41-31(42-30(25)43)50(46,47)7-2)26(36)27(40-23)21-11-8-10-18-12-14-22(35)29(24(18)21)48-34(37,38)39/h6,8,10-12,14,19-20H,1,7,9,13,15-17H2,2-5H3/t19-,20-/m1/s1.

What are the key properties of tert-butyl (4R,7R)-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

tert-butyl (4R,7R)-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate has a molecular weight of 719.73 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7R)-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is sourced from PubChem (CID 169254739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).