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

C28H31ClF2N4O4S — CID 167115416

IUPAC7-chloro-8-(2,4-difluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethoxy)-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)cc5F)c(Cl)cc24)SCC(OCOC)C3)C[C@@H]1C
InChIInChI=1S/C28H31ClF2N4O4S/c1-5-23(36)35-15(2)10-33(11-16(35)3)27-20-9-21(29)24(19-7-6-17(30)8-22(19)31)26-25(20)34(28(37)32-27)12-18(13-40-26)39-14-38-4/h5-9,15-16,18,23,36H,1,10-14H2,2-4H3/t15-,16+,18?,23?
InChIKeyFNUXXPJVSSTDBW-BUIXOBLPSA-N
MW593.10 g/mol
LogP4.49
Rot. Bonds7

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

7-chloro-8-(2,4-difluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethoxy)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 167115416) has the molecular formula C28H31ClF2N4O4S and a molecular weight of 593.10 g/mol. Its IUPAC name is 7-chloro-8-(2,4-difluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethoxy)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

Compound Name7-chloro-8-(2,4-difluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethoxy)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
PubChem CID167115416
Molecular FormulaC28H31ClF2N4O4S
Molecular Weight593.10 g/mol
Exact Mass592.17
IUPAC Name7-chloro-8-(2,4-difluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethoxy)-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)cc5F)c(Cl)cc24)SCC(OCOC)C3)C[C@@H]1C
InChIInChI=1S/C28H31ClF2N4O4S/c1-5-23(36)35-15(2)10-33(11-16(35)3)27-20-9-21(29)24(19-7-6-17(30)8-22(19)31)26-25(20)34(28(37)32-27)12-18(13-40-26)39-14-38-4/h5-9,15-16,18,23,36H,1,10-14H2,2-4H3/t15-,16+,18?,23?
InChIKeyFNUXXPJVSSTDBW-BUIXOBLPSA-N
XLogP4.49
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.10
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(12R)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 164542327
(12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520922
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
(12R)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-methoxyethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 164542305
(12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520474
tert-butyl (3S)-4-[(12S)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 156520994
12-amino-8-(4-fluorophenyl)-4-[(3R,5S)-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 167115502
(12S)-8-(2,4-difluorophenyl)-4-[(3R,5S)-4-(2-fluoroprop-2-enoyl)-3,5-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 167115556
8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520827
8-(2,4-difluorophenyl)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 169267951
7-chloro-8-(2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3-(methylsulfonylmethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156520795
8-(2,4-difluorophenyl)-12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
CID 165061456

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(2,4-difluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethoxy)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The IUPAC name of 7-chloro-8-(2,4-difluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethoxy)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 167115416) is 7-chloro-8-(2,4-difluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethoxy)-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 7-chloro-8-(2,4-difluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethoxy)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The canonical SMILES for 7-chloro-8-(2,4-difluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethoxy)-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)cc5F)c(Cl)cc24)SCC(OCOC)C3)C[C@@H]1C.
What is the InChIKey of 7-chloro-8-(2,4-difluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethoxy)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The InChIKey is FNUXXPJVSSTDBW-BUIXOBLPSA-N. The full InChI is InChI=1S/C28H31ClF2N4O4S/c1-5-23(36)35-15(2)10-33(11-16(35)3)27-20-9-21(29)24(19-7-6-17(30)8-22(19)31)26-25(20)34(28(37)32-27)12-18(13-40-26)39-14-38-4/h5-9,15-16,18,23,36H,1,10-14H2,2-4H3/t15-,16+,18?,23?.
What are the key properties of 7-chloro-8-(2,4-difluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethoxy)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
7-chloro-8-(2,4-difluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethoxy)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 593.10 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(2,4-difluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethoxy)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 167115416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).