23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one

C33H35F2N7O4S — CID 164772965

IUPAC23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NS(=O)(=O)CCCc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIInChI=1S/C33H35F2N7O4S/c1-6-26(43)40-16-20(5)41(17-19(40)4)31-22-15-24(35)29-27-23(34)10-7-11-25(27)39-47(45,46)14-8-9-21-12-13-36-28(18(2)3)30(21)42(32(22)37-29)33(44)38-31/h6-7,10-13,15,18-20,39H,1,8-9,14,16-17H2,2-5H3/t19-,20+/m1/s1
InChIKeyKTACHGMUNXEYEB-UXHICEINSA-N
MW663.75 g/mol
LogP4.54
Rot. Bonds3

About 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one

23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one (PubChem CID 164772965) has the molecular formula C33H35F2N7O4S and a molecular weight of 663.75 g/mol. Its IUPAC name is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one.

Molecular Properties

Compound Name23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
PubChem CID164772965
Molecular FormulaC33H35F2N7O4S
Molecular Weight663.75 g/mol
Exact Mass663.24
IUPAC Name23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NS(=O)(=O)CCCc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIInChI=1S/C33H35F2N7O4S/c1-6-26(43)40-16-20(5)41(17-19(40)4)31-22-15-24(35)29-27-23(34)10-7-11-25(27)39-47(45,46)14-8-9-21-12-13-36-28(18(2)3)30(21)42(32(22)37-29)33(44)38-31/h6-7,10-13,15,18-20,39H,1,8-9,14,16-17H2,2-5H3/t19-,20+/m1/s1
InChIKeyKTACHGMUNXEYEB-UXHICEINSA-N
XLogP4.54
TPSA130.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.75
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one?
The IUPAC name of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one (CID 164772965) is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one.
What is the SMILES notation for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one?
The canonical SMILES for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NS(=O)(=O)CCCc2ccnc(C(C)C)c2-3)C[C@H]1C.
What is the InChIKey of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one?
The InChIKey is KTACHGMUNXEYEB-UXHICEINSA-N. The full InChI is InChI=1S/C33H35F2N7O4S/c1-6-26(43)40-16-20(5)41(17-19(40)4)31-22-15-24(35)29-27-23(34)10-7-11-25(27)39-47(45,46)14-8-9-21-12-13-36-28(18(2)3)30(21)42(32(22)37-29)33(44)38-31/h6-7,10-13,15,18-20,39H,1,8-9,14,16-17H2,2-5H3/t19-,20+/m1/s1.
What are the key properties of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one?
23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one has a molecular weight of 663.75 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one is sourced from PubChem (CID 164772965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).