2-[[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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde

About 2-[[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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde

2-[[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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde (PubChem CID 177041778) has the molecular formula C23H21F5N6O3 and a molecular weight of 524.45 g/mol. Its IUPAC name is 2-[[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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde.

Molecular Properties

Compound Name	2-[[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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde
PubChem CID	177041778
Molecular Formula	C23H21F5N6O3
Molecular Weight	524.45 g/mol
Exact Mass	524.16
IUPAC Name	2-[[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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde
SMILES	Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC=O)nc4c2F)NC/C=N/CCC(C)O3)c1C(F)(F)F
InChI	InChI=1S/C23H21F5N6O3/c1-10-3-4-30-5-6-31-20-14-19(33-22(34-20)36-8-7-35)17(25)18(32-21(14)37-10)12-9-13(29)16(24)11(2)15(12)23(26,27)28/h5,7,9-10H,3-4,6,8,29H2,1-2H3,(H,31,33,34)/b30-5+
InChIKey	ADVJZFHANMBHKY-NZRVNVCISA-N
XLogP	4.11
TPSA	124.61 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	4
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.45
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde?

The IUPAC name of 2-[[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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde (CID 177041778) is 2-[[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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde.

What is the SMILES notation for 2-[[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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde?

The canonical SMILES for 2-[[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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC=O)nc4c2F)NC/C=N/CCC(C)O3)c1C(F)(F)F.

What is the InChIKey of 2-[[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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde?

The InChIKey is ADVJZFHANMBHKY-NZRVNVCISA-N. The full InChI is InChI=1S/C23H21F5N6O3/c1-10-3-4-30-5-6-31-20-14-19(33-22(34-20)36-8-7-35)17(25)18(32-21(14)37-10)12-9-13(29)16(24)11(2)15(12)23(26,27)28/h5,7,9-10H,3-4,6,8,29H2,1-2H3,(H,31,33,34)/b30-5+.

What are the key properties of 2-[[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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde?

2-[[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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde has a molecular weight of 524.45 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde is sourced from PubChem (CID 177041778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).