N-[(1S)-1-[(11S,12S)-3-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-12-yl]propyl]cyclopropanamine

C41H44F4N6O — CID 174150099

About N-[(1S)-1-[(11S,12S)-3-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-12-yl]propyl]cyclopropanamine

N-[(1S)-1-[(11S,12S)-3-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-12-yl]propyl]cyclopropanamine (PubChem CID 174150099) has the molecular formula C41H44F4N6O and a molecular weight of 712.84 g/mol. Its IUPAC name is N-[(1S)-1-[(11S,12S)-3-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-12-yl]propyl]cyclopropanamine.

Molecular Properties

• Compound Name: N-[(1S)-1-[(11S,12S)-3-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-12-yl]propyl]cyclopropanamine
• PubChem CID: 174150099
• Molecular Formula: C41H44F4N6O
• Molecular Weight: 712.84 g/mol
• Exact Mass: 712.35
• IUPAC Name: N-[(1S)-1-[(11S,12S)-3-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-12-yl]propyl]cyclopropanamine
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC6(CN7CCC8(CC7)CC8(F)F)CC6)nc5c3F)N[C@H]([C@H](CC)NC3CC3)[C@@H](C)C4)c12
• InChI: InChI=1S/C41H44F4N6O/c1-4-26-28(42)12-9-24-7-6-8-27(31(24)26)35-33(43)36-32-30(47-35)19-23(3)34(29(5-2)46-25-10-11-25)48-37(32)50-38(49-36)52-22-39(13-14-39)21-51-17-15-40(16-18-51)20-41(40,44)45/h1,6-9,12,23,25,29,34,46H,5,10-11,13-22H2,2-3H3,(H,48,49,50)/t23-,29-,34-/m0/s1
• InChIKey: CKNLWJXOTPAOSD-XRACHFFFSA-N
• XLogP: 7.89
• TPSA: 75.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.84
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(11S,12S)-3-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-12-yl]propyl]cyclopropanamine?

The IUPAC name of N-[(1S)-1-[(11S,12S)-3-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-12-yl]propyl]cyclopropanamine (CID 174150099) is N-[(1S)-1-[(11S,12S)-3-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-12-yl]propyl]cyclopropanamine.

What is the SMILES notation for N-[(1S)-1-[(11S,12S)-3-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-12-yl]propyl]cyclopropanamine?

The canonical SMILES for N-[(1S)-1-[(11S,12S)-3-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-12-yl]propyl]cyclopropanamine is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC6(CN7CCC8(CC7)CC8(F)F)CC6)nc5c3F)N[C@H]([C@H](CC)NC3CC3)[C@@H](C)C4)c12.

What is the InChIKey of N-[(1S)-1-[(11S,12S)-3-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-12-yl]propyl]cyclopropanamine?

The InChIKey is CKNLWJXOTPAOSD-XRACHFFFSA-N. The full InChI is InChI=1S/C41H44F4N6O/c1-4-26-28(42)12-9-24-7-6-8-27(31(24)26)35-33(43)36-32-30(47-35)19-23(3)34(29(5-2)46-25-10-11-25)48-37(32)50-38(49-36)52-22-39(13-14-39)21-51-17-15-40(16-18-51)20-41(40,44)45/h1,6-9,12,23,25,29,34,46H,5,10-11,13-22H2,2-3H3,(H,48,49,50)/t23-,29-,34-/m0/s1.

What are the key properties of N-[(1S)-1-[(11S,12S)-3-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-12-yl]propyl]cyclopropanamine?

N-[(1S)-1-[(11S,12S)-3-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-12-yl]propyl]cyclopropanamine has a molecular weight of 712.84 g/mol, XLogP of 7.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(11S,12S)-3-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-11-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-12-yl]propyl]cyclopropanamine is sourced from PubChem (CID 174150099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).