1-[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-3-methylazetidin-3-ol

C25H28F5N7O2 — CID 177041435

About 1-[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-3-methylazetidin-3-ol

1-[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-3-methylazetidin-3-ol (PubChem CID 177041435) has the molecular formula C25H28F5N7O2 and a molecular weight of 553.54 g/mol. Its IUPAC name is 1-[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-3-methylazetidin-3-ol.

Molecular Properties

• Compound Name: 1-[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-3-methylazetidin-3-ol
• PubChem CID: 177041435
• Molecular Formula: C25H28F5N7O2
• Molecular Weight: 553.54 g/mol
• Exact Mass: 553.22
• IUPAC Name: 1-[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-3-methylazetidin-3-ol
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(N5CC(C)(O)C5)nc4c2F)NCCNCC[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C25H28F5N7O2/c1-11-4-5-32-6-7-33-21-15-20(35-23(36-21)37-9-24(3,38)10-37)18(27)19(34-22(15)39-11)13-8-14(31)17(26)12(2)16(13)25(28,29)30/h8,11,32,38H,4-7,9-10,31H2,1-3H3,(H,33,35,36)/t11-/m0/s1
• InChIKey: VEXUSHCFDSJPNF-NSHDSACASA-N
• XLogP: 3.62
• TPSA: 121.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.54
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
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 1-[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-3-methylazetidin-3-ol?

The IUPAC name of 1-[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-3-methylazetidin-3-ol (CID 177041435) is 1-[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-3-methylazetidin-3-ol.

What is the SMILES notation for 1-[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-3-methylazetidin-3-ol?

The canonical SMILES for 1-[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-3-methylazetidin-3-ol is Cc1c(F)c(N)cc(-c2nc3c4c(nc(N5CC(C)(O)C5)nc4c2F)NCCNCC[C@H](C)O3)c1C(F)(F)F.

What is the InChIKey of 1-[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-3-methylazetidin-3-ol?

The InChIKey is VEXUSHCFDSJPNF-NSHDSACASA-N. The full InChI is InChI=1S/C25H28F5N7O2/c1-11-4-5-32-6-7-33-21-15-20(35-23(36-21)37-9-24(3,38)10-37)18(27)19(34-22(15)39-11)13-8-14(31)17(26)12(2)16(13)25(28,29)30/h8,11,32,38H,4-7,9-10,31H2,1-3H3,(H,33,35,36)/t11-/m0/s1.

What are the key properties of 1-[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-3-methylazetidin-3-ol?

1-[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-3-methylazetidin-3-ol has a molecular weight of 553.54 g/mol, XLogP of 3.62, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-3-methylazetidin-3-ol is sourced from PubChem (CID 177041435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).