17,20-difluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-12,25-dione

C33H33F2N7O3 — CID 171362513

IUPAC17,20-difluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-12,25-dione
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2C(=O)NCCCc2ccnc(C(C)C)c2-3)[C@H](C)C1
InChIInChI=1S/C33H33F2N7O3/c1-5-25(43)40-14-15-41(19(4)17-40)30-22-16-24(35)28-26-21(9-6-10-23(26)34)32(44)37-12-7-8-20-11-13-36-27(18(2)3)29(20)42(31(22)38-28)33(45)39-30/h5-6,9-11,13,16,18-19H,1,7-8,12,14-15,17H2,2-4H3,(H,37,44)/t19-/m1/s1
InChIKeyBIPXMHFWIGWFCC-LJQANCHMSA-N
MW613.67 g/mol
LogP4.14
Rot. Bonds3

About 17,20-difluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-12,25-dione

17,20-difluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-12,25-dione (PubChem CID 171362513) has the molecular formula C33H33F2N7O3 and a molecular weight of 613.67 g/mol. Its IUPAC name is 17,20-difluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-12,25-dione.

Molecular Properties

Compound Name17,20-difluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-12,25-dione
PubChem CID171362513
Molecular FormulaC33H33F2N7O3
Molecular Weight613.67 g/mol
Exact Mass613.26
IUPAC Name17,20-difluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-12,25-dione
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2C(=O)NCCCc2ccnc(C(C)C)c2-3)[C@H](C)C1
InChIInChI=1S/C33H33F2N7O3/c1-5-25(43)40-14-15-41(19(4)17-40)30-22-16-24(35)28-26-21(9-6-10-23(26)34)32(44)37-12-7-8-20-11-13-36-27(18(2)3)29(20)42(31(22)38-28)33(45)39-30/h5-6,9-11,13,16,18-19H,1,7-8,12,14-15,17H2,2-4H3,(H,37,44)/t19-/m1/s1
InChIKeyBIPXMHFWIGWFCC-LJQANCHMSA-N
XLogP4.14
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.67
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 17,20-difluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-12,25-dione?
The IUPAC name of 17,20-difluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-12,25-dione (CID 171362513) is 17,20-difluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-12,25-dione.
What is the SMILES notation for 17,20-difluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-12,25-dione?
The canonical SMILES for 17,20-difluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-12,25-dione is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2C(=O)NCCCc2ccnc(C(C)C)c2-3)[C@H](C)C1.
What is the InChIKey of 17,20-difluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-12,25-dione?
The InChIKey is BIPXMHFWIGWFCC-LJQANCHMSA-N. The full InChI is InChI=1S/C33H33F2N7O3/c1-5-25(43)40-14-15-41(19(4)17-40)30-22-16-24(35)28-26-21(9-6-10-23(26)34)32(44)37-12-7-8-20-11-13-36-27(18(2)3)29(20)42(31(22)38-28)33(45)39-30/h5-6,9-11,13,16,18-19H,1,7-8,12,14-15,17H2,2-4H3,(H,37,44)/t19-/m1/s1.
What are the key properties of 17,20-difluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-12,25-dione?
17,20-difluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-12,25-dione has a molecular weight of 613.67 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17,20-difluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-12,25-dione is sourced from PubChem (CID 171362513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).