5-(cyclopropylmethyl)-6-fluoro-4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol;ethane

C36H42F2N6O3 — CID 169254845

About 5-(cyclopropylmethyl)-6-fluoro-4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol;ethane

5-(cyclopropylmethyl)-6-fluoro-4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol;ethane (PubChem CID 169254845) has the molecular formula C36H42F2N6O3 and a molecular weight of 644.77 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-6-fluoro-4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol;ethane.

Molecular Properties

• Compound Name: 5-(cyclopropylmethyl)-6-fluoro-4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol;ethane
• PubChem CID: 169254845
• Molecular Formula: C36H42F2N6O3
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.33
• IUPAC Name: 5-(cyclopropylmethyl)-6-fluoro-4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol;ethane
• SMILES: CC.Oc1cc(-c2nc3c4c(nc(OCC56CCCN5CCC6)nc4c2F)N2CCNC[C@H]2CO3)c2c(CC3CC3)c(F)ccc2c1
• InChI: InChI=1S/C34H36F2N6O3.C2H6/c35-25-6-5-20-14-22(43)15-24(26(20)23(25)13-19-3-4-19)29-28(36)30-27-31(42-12-9-37-16-21(42)17-44-32(27)38-29)40-33(39-30)45-18-34-7-1-10-41(34)11-2-8-34;1-2/h5-6,14-15,19,21,37,43H,1-4,7-13,16-18H2;1-2H3/t21-;/m0./s1
• InChIKey: VOWZJIRZSUEICC-BOXHHOBZSA-N
• XLogP: 5.99
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-6-fluoro-4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol;ethane?

The IUPAC name of 5-(cyclopropylmethyl)-6-fluoro-4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol;ethane (CID 169254845) is 5-(cyclopropylmethyl)-6-fluoro-4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol;ethane.

What is the SMILES notation for 5-(cyclopropylmethyl)-6-fluoro-4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol;ethane?

The canonical SMILES for 5-(cyclopropylmethyl)-6-fluoro-4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol;ethane is CC.Oc1cc(-c2nc3c4c(nc(OCC56CCCN5CCC6)nc4c2F)N2CCNC[C@H]2CO3)c2c(CC3CC3)c(F)ccc2c1.

What is the InChIKey of 5-(cyclopropylmethyl)-6-fluoro-4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol;ethane?

The InChIKey is VOWZJIRZSUEICC-BOXHHOBZSA-N. The full InChI is InChI=1S/C34H36F2N6O3.C2H6/c35-25-6-5-20-14-22(43)15-24(26(20)23(25)13-19-3-4-19)29-28(36)30-27-31(42-12-9-37-16-21(42)17-44-32(27)38-29)40-33(39-30)45-18-34-7-1-10-41(34)11-2-8-34;1-2/h5-6,14-15,19,21,37,43H,1-4,7-13,16-18H2;1-2H3/t21-;/m0./s1.

What are the key properties of 5-(cyclopropylmethyl)-6-fluoro-4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol;ethane?

5-(cyclopropylmethyl)-6-fluoro-4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol;ethane has a molecular weight of 644.77 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclopropylmethyl)-6-fluoro-4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol;ethane is sourced from PubChem (CID 169254845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).