[(2S)-1-[[1-[[(4R)-4-ethyl-12-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate

C39H47F2N7O5 — CID 174031327

About [(2S)-1-[[1-[[(4R)-4-ethyl-12-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate

[(2S)-1-[[1-[[(4R)-4-ethyl-12-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate (PubChem CID 174031327) has the molecular formula C39H47F2N7O5 and a molecular weight of 731.85 g/mol. Its IUPAC name is [(2S)-1-[[1-[[(4R)-4-ethyl-12-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(2S)-1-[[1-[[(4R)-4-ethyl-12-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate
• PubChem CID: 174031327
• Molecular Formula: C39H47F2N7O5
• Molecular Weight: 731.85 g/mol
• Exact Mass: 731.36
• IUPAC Name: [(2S)-1-[[1-[[(4R)-4-ethyl-12-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCC[C@H]7COC(=O)N(C)C)CC6)nc5c3F)N3C[C@@H](CC)NCC3CO4)c12
• InChI: InChI=1S/C39H47F2N7O5/c1-5-23-17-48-25(16-42-23)19-51-36-31-34(32(41)33(43-36)28-15-26(49)14-22-9-10-29(40)27(6-2)30(22)28)44-37(45-35(31)48)53-21-39(11-12-39)20-47-13-7-8-24(47)18-52-38(50)46(3)4/h9-10,14-15,23-25,42,49H,5-8,11-13,16-21H2,1-4H3/t23-,24+,25?/m1/s1
• InChIKey: IOSMPVNEBNQCJB-CSIQULDISA-N
• XLogP: 5.66
• TPSA: 125.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.85
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[1-[[(4R)-4-ethyl-12-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate?

The IUPAC name of [(2S)-1-[[1-[[(4R)-4-ethyl-12-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate (CID 174031327) is [(2S)-1-[[1-[[(4R)-4-ethyl-12-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate.

What is the SMILES notation for [(2S)-1-[[1-[[(4R)-4-ethyl-12-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate?

The canonical SMILES for [(2S)-1-[[1-[[(4R)-4-ethyl-12-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate is CCc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCC[C@H]7COC(=O)N(C)C)CC6)nc5c3F)N3C[C@@H](CC)NCC3CO4)c12.

What is the InChIKey of [(2S)-1-[[1-[[(4R)-4-ethyl-12-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate?

The InChIKey is IOSMPVNEBNQCJB-CSIQULDISA-N. The full InChI is InChI=1S/C39H47F2N7O5/c1-5-23-17-48-25(16-42-23)19-51-36-31-34(32(41)33(43-36)28-15-26(49)14-22-9-10-29(40)27(6-2)30(22)28)44-37(45-35(31)48)53-21-39(11-12-39)20-47-13-7-8-24(47)18-52-38(50)46(3)4/h9-10,14-15,23-25,42,49H,5-8,11-13,16-21H2,1-4H3/t23-,24+,25?/m1/s1.

What are the key properties of [(2S)-1-[[1-[[(4R)-4-ethyl-12-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate?

[(2S)-1-[[1-[[(4R)-4-ethyl-12-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate has a molecular weight of 731.85 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[1-[[(4R)-4-ethyl-12-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 174031327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).