ethane;5,6,7-trifluoro-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

About ethane;5,6,7-trifluoro-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;5,6,7-trifluoro-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 (PubChem CID 169255434) has the molecular formula C32H34F4N6O3 and a molecular weight of 626.66 g/mol. Its IUPAC name is ethane;5,6,7-trifluoro-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.

Molecular Properties

Compound Name	ethane;5,6,7-trifluoro-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
PubChem CID	169255434
Molecular Formula	C32H34F4N6O3
Molecular Weight	626.66 g/mol
Exact Mass	626.26
IUPAC Name	ethane;5,6,7-trifluoro-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
SMILES	CC.Oc1cc(-c2nc3c4c(nc(OCC56CCCN5CCC6)nc4c2F)N2CCNC[C@H]2CO3)c2c(F)c(F)c(F)cc2c1
InChI	InChI=1S/C30H28F4N6O3.C2H6/c31-19-10-15-9-17(41)11-18(20(15)23(33)22(19)32)25-24(34)26-21-27(40-8-5-35-12-16(40)13-42-28(21)36-25)38-29(37-26)43-14-30-3-1-6-39(30)7-2-4-30;1-2/h9-11,16,35,41H,1-8,12-14H2;1-2H3/t16-;/m0./s1
InChIKey	IVIKFXDCGMKWBL-NTISSMGPSA-N
XLogP	5.31
TPSA	95.87 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	4
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.66
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethane;5,6,7-trifluoro-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?

The IUPAC name of ethane;5,6,7-trifluoro-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 (CID 169255434) is ethane;5,6,7-trifluoro-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.

What is the SMILES notation for ethane;5,6,7-trifluoro-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?

The canonical SMILES for ethane;5,6,7-trifluoro-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 is CC.Oc1cc(-c2nc3c4c(nc(OCC56CCCN5CCC6)nc4c2F)N2CCNC[C@H]2CO3)c2c(F)c(F)c(F)cc2c1.

What is the InChIKey of ethane;5,6,7-trifluoro-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?

The InChIKey is IVIKFXDCGMKWBL-NTISSMGPSA-N. The full InChI is InChI=1S/C30H28F4N6O3.C2H6/c31-19-10-15-9-17(41)11-18(20(15)23(33)22(19)32)25-24(34)26-21-27(40-8-5-35-12-16(40)13-42-28(21)36-25)38-29(37-26)43-14-30-3-1-6-39(30)7-2-4-30;1-2/h9-11,16,35,41H,1-8,12-14H2;1-2H3/t16-;/m0./s1.

What are the key properties of ethane;5,6,7-trifluoro-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;5,6,7-trifluoro-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 has a molecular weight of 626.66 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5,6,7-trifluoro-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 is sourced from PubChem (CID 169255434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).