22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one

C34H36F2N6O3 — CID 159167926

IUPAC22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2COCCc2ccnc(C(C)C)c2C3)C[C@H]1C
InChIInChI=1S/C34H36F2N6O3/c1-6-28(43)40-15-21(5)41(16-20(40)4)33-24-14-27(36)31-29-23(8-7-9-26(29)35)18-45-13-11-22-10-12-37-30(19(2)3)25(22)17-42(32(24)38-31)34(44)39-33/h6-10,12,14,19-21H,1,11,13,15-18H2,2-5H3/t20-,21+/m1/s1
InChIKeyDXLPZIIXQTZDQJ-RTWAWAEBSA-N
MW614.70 g/mol
LogP4.99
Rot. Bonds3

About 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one

22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one (PubChem CID 159167926) has the molecular formula C34H36F2N6O3 and a molecular weight of 614.70 g/mol. Its IUPAC name is 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one.

Molecular Properties

Compound Name22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one
PubChem CID159167926
Molecular FormulaC34H36F2N6O3
Molecular Weight614.70 g/mol
Exact Mass614.28
IUPAC Name22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2COCCc2ccnc(C(C)C)c2C3)C[C@H]1C
InChIInChI=1S/C34H36F2N6O3/c1-6-28(43)40-15-21(5)41(16-20(40)4)33-24-14-27(36)31-29-23(8-7-9-26(29)35)18-45-13-11-22-10-12-37-30(19(2)3)25(22)17-42(32(24)38-31)34(44)39-33/h6-10,12,14,19-21H,1,11,13,15-18H2,2-5H3/t20-,21+/m1/s1
InChIKeyDXLPZIIXQTZDQJ-RTWAWAEBSA-N
XLogP4.99
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.70
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one?
The IUPAC name of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one (CID 159167926) is 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one.
What is the SMILES notation for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one?
The canonical SMILES for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2COCCc2ccnc(C(C)C)c2C3)C[C@H]1C.
What is the InChIKey of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one?
The InChIKey is DXLPZIIXQTZDQJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C34H36F2N6O3/c1-6-28(43)40-15-21(5)41(16-20(40)4)33-24-14-27(36)31-29-23(8-7-9-26(29)35)18-45-13-11-22-10-12-37-30(19(2)3)25(22)17-42(32(24)38-31)34(44)39-33/h6-10,12,14,19-21H,1,11,13,15-18H2,2-5H3/t20-,21+/m1/s1.
What are the key properties of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one?
22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one has a molecular weight of 614.70 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-16-propan-2-yl-9-oxa-15,19,21,26-tetrazapentacyclo[17.6.2.02,7.012,17.023,27]heptacosa-1(25),2(7),3,5,12(17),13,15,21,23,26-decaen-20-one is sourced from PubChem (CID 159167926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).