12-(2-aminoethoxy)-8-(3-chloro-4-fluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C29H32ClF4N5O3S — CID 167115528

IUPAC12-(2-aminoethoxy)-8-(3-chloro-4-fluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC=CC(O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)c(Cl)c5)c(C(F)(F)F)cc24)SCC(OCCN)C3)C[C@@H]1C
InChIInChI=1S/C29H32ClF4N5O3S/c1-4-23(40)39-15(2)11-37(12-16(39)3)27-19-10-20(29(32,33)34)24(17-5-6-22(31)21(30)9-17)26-25(19)38(28(41)36-27)13-18(14-43-26)42-8-7-35/h4-6,9-10,15-16,18,23,40H,1,7-8,11-14,35H2,2-3H3/t15-,16+,18?,23?
InChIKeyMKAKEZVEBKHNHO-BUIXOBLPSA-N
MW642.12 g/mol
LogP4.73
Rot. Bonds7

About 12-(2-aminoethoxy)-8-(3-chloro-4-fluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

12-(2-aminoethoxy)-8-(3-chloro-4-fluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 167115528) has the molecular formula C29H32ClF4N5O3S and a molecular weight of 642.12 g/mol. Its IUPAC name is 12-(2-aminoethoxy)-8-(3-chloro-4-fluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

Compound Name12-(2-aminoethoxy)-8-(3-chloro-4-fluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
PubChem CID167115528
Molecular FormulaC29H32ClF4N5O3S
Molecular Weight642.12 g/mol
Exact Mass641.19
IUPAC Name12-(2-aminoethoxy)-8-(3-chloro-4-fluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC=CC(O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)c(Cl)c5)c(C(F)(F)F)cc24)SCC(OCCN)C3)C[C@@H]1C
InChIInChI=1S/C29H32ClF4N5O3S/c1-4-23(40)39-15(2)11-37(12-16(39)3)27-19-10-20(29(32,33)34)24(17-5-6-22(31)21(30)9-17)26-25(19)38(28(41)36-27)13-18(14-43-26)42-8-7-35/h4-6,9-10,15-16,18,23,40H,1,7-8,11-14,35H2,2-3H3/t15-,16+,18?,23?
InChIKeyMKAKEZVEBKHNHO-BUIXOBLPSA-N
XLogP4.73
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.12
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 12-(2-aminoethoxy)-8-(3-chloro-4-fluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2-aminoethoxy)-8-(3-chloro-4-fluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The IUPAC name of 12-(2-aminoethoxy)-8-(3-chloro-4-fluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 167115528) is 12-(2-aminoethoxy)-8-(3-chloro-4-fluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.
What is the SMILES notation for 12-(2-aminoethoxy)-8-(3-chloro-4-fluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The canonical SMILES for 12-(2-aminoethoxy)-8-(3-chloro-4-fluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C=CC(O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)c(Cl)c5)c(C(F)(F)F)cc24)SCC(OCCN)C3)C[C@@H]1C.
What is the InChIKey of 12-(2-aminoethoxy)-8-(3-chloro-4-fluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The InChIKey is MKAKEZVEBKHNHO-BUIXOBLPSA-N. The full InChI is InChI=1S/C29H32ClF4N5O3S/c1-4-23(40)39-15(2)11-37(12-16(39)3)27-19-10-20(29(32,33)34)24(17-5-6-22(31)21(30)9-17)26-25(19)38(28(41)36-27)13-18(14-43-26)42-8-7-35/h4-6,9-10,15-16,18,23,40H,1,7-8,11-14,35H2,2-3H3/t15-,16+,18?,23?.
What are the key properties of 12-(2-aminoethoxy)-8-(3-chloro-4-fluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
12-(2-aminoethoxy)-8-(3-chloro-4-fluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 642.12 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-aminoethoxy)-8-(3-chloro-4-fluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 167115528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).