5-[(7S,8S)-16-[3-(azetidin-1-yl)azetidin-1-yl]-13-fluoro-8-methyl-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline

C27H29F5N8O — CID 177041616

About 5-[(7S,8S)-16-[3-(azetidin-1-yl)azetidin-1-yl]-13-fluoro-8-methyl-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline

5-[(7S,8S)-16-[3-(azetidin-1-yl)azetidin-1-yl]-13-fluoro-8-methyl-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline (PubChem CID 177041616) has the molecular formula C27H29F5N8O and a molecular weight of 576.57 g/mol. Its IUPAC name is 5-[(7S,8S)-16-[3-(azetidin-1-yl)azetidin-1-yl]-13-fluoro-8-methyl-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 5-[(7S,8S)-16-[3-(azetidin-1-yl)azetidin-1-yl]-13-fluoro-8-methyl-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 177041616
• Molecular Formula: C27H29F5N8O
• Molecular Weight: 576.57 g/mol
• Exact Mass: 576.24
• IUPAC Name: 5-[(7S,8S)-16-[3-(azetidin-1-yl)azetidin-1-yl]-13-fluoro-8-methyl-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(N5CC(N6CCC6)C5)nc4c2F)N2CCNC[C@H]2[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C27H29F5N8O/c1-12-19(27(30,31)32)15(8-16(33)20(12)28)22-21(29)23-18-24(37-26(36-23)39-10-14(11-39)38-5-3-6-38)40-7-4-34-9-17(40)13(2)41-25(18)35-22/h8,13-14,17,34H,3-7,9-11,33H2,1-2H3/t13-,17-/m0/s1
• InChIKey: QYKCMESRIFFUCE-GUYCJALGSA-N
• XLogP: 3.33
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.57
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(7S,8S)-16-[3-(azetidin-1-yl)azetidin-1-yl]-13-fluoro-8-methyl-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

The IUPAC name of 5-[(7S,8S)-16-[3-(azetidin-1-yl)azetidin-1-yl]-13-fluoro-8-methyl-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline (CID 177041616) is 5-[(7S,8S)-16-[3-(azetidin-1-yl)azetidin-1-yl]-13-fluoro-8-methyl-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline.

What is the SMILES notation for 5-[(7S,8S)-16-[3-(azetidin-1-yl)azetidin-1-yl]-13-fluoro-8-methyl-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

The canonical SMILES for 5-[(7S,8S)-16-[3-(azetidin-1-yl)azetidin-1-yl]-13-fluoro-8-methyl-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline is Cc1c(F)c(N)cc(-c2nc3c4c(nc(N5CC(N6CCC6)C5)nc4c2F)N2CCNC[C@H]2[C@H](C)O3)c1C(F)(F)F.

What is the InChIKey of 5-[(7S,8S)-16-[3-(azetidin-1-yl)azetidin-1-yl]-13-fluoro-8-methyl-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

The InChIKey is QYKCMESRIFFUCE-GUYCJALGSA-N. The full InChI is InChI=1S/C27H29F5N8O/c1-12-19(27(30,31)32)15(8-16(33)20(12)28)22-21(29)23-18-24(37-26(36-23)39-10-14(11-39)38-5-3-6-38)40-7-4-34-9-17(40)13(2)41-25(18)35-22/h8,13-14,17,34H,3-7,9-11,33H2,1-2H3/t13-,17-/m0/s1.

What are the key properties of 5-[(7S,8S)-16-[3-(azetidin-1-yl)azetidin-1-yl]-13-fluoro-8-methyl-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

5-[(7S,8S)-16-[3-(azetidin-1-yl)azetidin-1-yl]-13-fluoro-8-methyl-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline has a molecular weight of 576.57 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7S,8S)-16-[3-(azetidin-1-yl)azetidin-1-yl]-13-fluoro-8-methyl-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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 177041616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).