tert-butyl (4R)-4-ethyl-16-ethylsulfonyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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)-4-ethyl-16-ethylsulfonyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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)-4-ethyl-16-ethylsulfonyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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 169255904) has the molecular formula C36H39F2N5O6S and a molecular weight of 707.80 g/mol. Its IUPAC name is tert-butyl (4R)-4-ethyl-16-ethylsulfonyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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)-4-ethyl-16-ethylsulfonyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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	169255904
Molecular Formula	C36H39F2N5O6S
Molecular Weight	707.80 g/mol
Exact Mass	707.26
IUPAC Name	tert-butyl (4R)-4-ethyl-16-ethylsulfonyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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#Cc1c(F)ccc2cc(OCOC)cc(-c3nc4c5c(nc(S(=O)(=O)CC)nc5c3F)N3C[C@@H](CC)N(C(=O)OC(C)(C)C)CC3CC4)c12
InChI	InChI=1S/C36H39F2N5O6S/c1-8-21-17-42-22(18-43(21)35(44)49-36(4,5)6)12-14-27-29-32(40-34(41-33(29)42)50(45,46)10-3)30(38)31(39-27)25-16-23(48-19-47-7)15-20-11-13-26(37)24(9-2)28(20)25/h2,11,13,15-16,21-22H,8,10,12,14,17-19H2,1,3-7H3/t21-,22?/m1/s1
InChIKey	BVWYVYKJSBTTGA-ZMFCMNQTSA-N
XLogP	6.03
TPSA	124.05 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.80
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-ethyl-16-ethylsulfonyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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)-4-ethyl-16-ethylsulfonyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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 169255904) is tert-butyl (4R)-4-ethyl-16-ethylsulfonyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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)-4-ethyl-16-ethylsulfonyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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)-4-ethyl-16-ethylsulfonyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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#Cc1c(F)ccc2cc(OCOC)cc(-c3nc4c5c(nc(S(=O)(=O)CC)nc5c3F)N3C[C@@H](CC)N(C(=O)OC(C)(C)C)CC3CC4)c12.

What is the InChIKey of tert-butyl (4R)-4-ethyl-16-ethylsulfonyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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 BVWYVYKJSBTTGA-ZMFCMNQTSA-N. The full InChI is InChI=1S/C36H39F2N5O6S/c1-8-21-17-42-22(18-43(21)35(44)49-36(4,5)6)12-14-27-29-32(40-34(41-33(29)42)50(45,46)10-3)30(38)31(39-27)25-16-23(48-19-47-7)15-20-11-13-26(37)24(9-2)28(20)25/h2,11,13,15-16,21-22H,8,10,12,14,17-19H2,1,3-7H3/t21-,22?/m1/s1.

What are the key properties of tert-butyl (4R)-4-ethyl-16-ethylsulfonyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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)-4-ethyl-16-ethylsulfonyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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 707.80 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-ethyl-16-ethylsulfonyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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 169255904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).