1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine;4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-11-methoxy-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

C34H38F4N6O4 — CID 177198900

About 1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine;4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-11-methoxy-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

1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine;4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-11-methoxy-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 177198900) has the molecular formula C34H38F4N6O4 and a molecular weight of 670.71 g/mol. Its IUPAC name is 1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine;4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-11-methoxy-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: 1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine;4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-11-methoxy-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: 177198900
• Molecular Formula: C34H38F4N6O4
• Molecular Weight: 670.71 g/mol
• Exact Mass: 670.29
• IUPAC Name: 1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine;4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-11-methoxy-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(OC)nc(N5CCOCC(C)(O)C5)c4c4ccnn34)c12.CN(C)CC1CC1(F)F
• InChI: InChI=1S/C28H27F2N5O4.C6H11F2N/c1-4-17-19(29)6-5-15-11-16(36)12-18(21(15)17)25-23(30)24-22(20-7-8-31-35(20)25)26(33-27(32-24)38-3)34-9-10-39-14-28(2,37)13-34;1-9(2)4-5-3-6(5,7)8/h5-8,11-12,36-37H,4,9-10,13-14H2,1-3H3;5H,3-4H2,1-2H3
• InChIKey: YKVGOLHNPWCCCB-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 108.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.71
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine;4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-11-methoxy-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 1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine;4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-11-methoxy-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 177198900) is 1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine;4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-11-methoxy-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 1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine;4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-11-methoxy-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 1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine;4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-11-methoxy-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(OC)nc(N5CCOCC(C)(O)C5)c4c4ccnn34)c12.CN(C)CC1CC1(F)F.

What is the InChIKey of 1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine;4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-11-methoxy-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 YKVGOLHNPWCCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O4.C6H11F2N/c1-4-17-19(29)6-5-15-11-16(36)12-18(21(15)17)25-23(30)24-22(20-7-8-31-35(20)25)26(33-27(32-24)38-3)34-9-10-39-14-28(2,37)13-34;1-9(2)4-5-3-6(5,7)8/h5-8,11-12,36-37H,4,9-10,13-14H2,1-3H3;5H,3-4H2,1-2H3.

What are the key properties of 1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine;4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-11-methoxy-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?

1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine;4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-11-methoxy-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 670.71 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine;4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-11-methoxy-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 177198900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).