8-(6-fluoro-1-methylindazol-7-yl)-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one

C31H32F4N6O3S — CID 156520457

IUPAC8-(6-fluoro-1-methylindazol-7-yl)-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one
SMILESC=CC(O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5c(F)ccc6cnn(C)c56)c(C(F)(F)F)cc24)SCC2(COC2)C3)C[C@H]1C
InChIInChI=1S/C31H32F4N6O3S/c1-5-22(42)39-10-17(3)40(11-16(39)2)28-19-8-20(31(33,34)35)23(24-21(32)7-6-18-9-36-38(4)25(18)24)27-26(19)41(29(43)37-28)12-30(15-45-27)13-44-14-30/h5-9,16-17,22,42H,1,10-15H2,2-4H3/t16-,17+,22?/m1/s1
InChIKeySINZFSHDCQFYAT-KDPSSXBDSA-N
MW644.70 g/mol
LogP4.63
Rot. Bonds4

About 8-(6-fluoro-1-methylindazol-7-yl)-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one

8-(6-fluoro-1-methylindazol-7-yl)-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one (PubChem CID 156520457) has the molecular formula C31H32F4N6O3S and a molecular weight of 644.70 g/mol. Its IUPAC name is 8-(6-fluoro-1-methylindazol-7-yl)-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one.

Molecular Properties

Compound Name8-(6-fluoro-1-methylindazol-7-yl)-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one
PubChem CID156520457
Molecular FormulaC31H32F4N6O3S
Molecular Weight644.70 g/mol
Exact Mass644.22
IUPAC Name8-(6-fluoro-1-methylindazol-7-yl)-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one
SMILESC=CC(O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5c(F)ccc6cnn(C)c56)c(C(F)(F)F)cc24)SCC2(COC2)C3)C[C@H]1C
InChIInChI=1S/C31H32F4N6O3S/c1-5-22(42)39-10-17(3)40(11-16(39)2)28-19-8-20(31(33,34)35)23(24-21(32)7-6-18-9-36-38(4)25(18)24)27-26(19)41(29(43)37-28)12-30(15-45-27)13-44-14-30/h5-9,16-17,22,42H,1,10-15H2,2-4H3/t16-,17+,22?/m1/s1
InChIKeySINZFSHDCQFYAT-KDPSSXBDSA-N
XLogP4.63
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.70
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(6-fluoro-1-methylindazol-7-yl)-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one?
The IUPAC name of 8-(6-fluoro-1-methylindazol-7-yl)-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one (CID 156520457) is 8-(6-fluoro-1-methylindazol-7-yl)-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one.
What is the SMILES notation for 8-(6-fluoro-1-methylindazol-7-yl)-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one?
The canonical SMILES for 8-(6-fluoro-1-methylindazol-7-yl)-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one is C=CC(O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5c(F)ccc6cnn(C)c56)c(C(F)(F)F)cc24)SCC2(COC2)C3)C[C@H]1C.
What is the InChIKey of 8-(6-fluoro-1-methylindazol-7-yl)-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one?
The InChIKey is SINZFSHDCQFYAT-KDPSSXBDSA-N. The full InChI is InChI=1S/C31H32F4N6O3S/c1-5-22(42)39-10-17(3)40(11-16(39)2)28-19-8-20(31(33,34)35)23(24-21(32)7-6-18-9-36-38(4)25(18)24)27-26(19)41(29(43)37-28)12-30(15-45-27)13-44-14-30/h5-9,16-17,22,42H,1,10-15H2,2-4H3/t16-,17+,22?/m1/s1.
What are the key properties of 8-(6-fluoro-1-methylindazol-7-yl)-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one?
8-(6-fluoro-1-methylindazol-7-yl)-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one has a molecular weight of 644.70 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-fluoro-1-methylindazol-7-yl)-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one is sourced from PubChem (CID 156520457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).