4-[11-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol

C34H38F2N6O4 — CID 177199030

About 4-[11-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol

4-[11-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 177199030) has the molecular formula C34H38F2N6O4 and a molecular weight of 632.71 g/mol. Its IUPAC name is 4-[11-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[11-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 177199030
• Molecular Formula: C34H38F2N6O4
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.29
• IUPAC Name: 4-[11-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC5(CN(C)C)CC5)nc(N5CCOCC(C)(O)C5)c4c4ccnn34)c12
• InChI: InChI=1S/C34H38F2N6O4/c1-5-22-24(35)7-6-20-14-21(43)15-23(26(20)22)30-28(36)29-27(25-8-11-37-42(25)30)31(41-12-13-45-18-33(2,44)16-41)39-32(38-29)46-19-34(9-10-34)17-40(3)4/h6-8,11,14-15,43-44H,5,9-10,12-13,16-19H2,1-4H3
• InChIKey: LWBWURVTYPWXHT-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 108.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[11-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of 4-[11-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol (CID 177199030) is 4-[11-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for 4-[11-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for 4-[11-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol is CCc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC5(CN(C)C)CC5)nc(N5CCOCC(C)(O)C5)c4c4ccnn34)c12.

What is the InChIKey of 4-[11-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is LWBWURVTYPWXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N6O4/c1-5-22-24(35)7-6-20-14-21(43)15-23(26(20)22)30-28(36)29-27(25-8-11-37-42(25)30)31(41-12-13-45-18-33(2,44)16-41)39-32(38-29)46-19-34(9-10-34)17-40(3)4/h6-8,11,14-15,43-44H,5,9-10,12-13,16-19H2,1-4H3.

What are the key properties of 4-[11-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol?

4-[11-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 632.71 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 177199030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).