26-fluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-13-oxa-8,9,17,20,22,27-hexazahexacyclo[18.6.2.12,6.014,19.024,28.09,29]nonacosa-1(26),2,4,6(29),7,14(19),15,17,22,24,27-undecaen-21-one

C33H33FN8O3 — CID 171362509

IUPAC26-fluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-13-oxa-8,9,17,20,22,27-hexazahexacyclo[18.6.2.12,6.014,19.024,28.09,29]nonacosa-1(26),2,4,6(29),7,14(19),15,17,22,24,27-undecaen-21-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2cccc4cnn(c24)CCCOc2ccnc(C(C)C)c2-3)[C@H](C)C1
InChIInChI=1S/C33H33FN8O3/c1-5-26(43)39-13-14-40(20(4)18-39)31-23-16-24(34)28-22-9-6-8-21-17-36-41(29(21)22)12-7-15-45-25-10-11-35-27(19(2)3)30(25)42(32(23)37-28)33(44)38-31/h5-6,8-11,16-17,19-20H,1,7,12-15,18H2,2-4H3/t20-/m1/s1
InChIKeyCHAYYKFALLJLHG-HXUWFJFHSA-N
MW608.68 g/mol
LogP4.46
Rot. Bonds3

About 26-fluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-13-oxa-8,9,17,20,22,27-hexazahexacyclo[18.6.2.12,6.014,19.024,28.09,29]nonacosa-1(26),2,4,6(29),7,14(19),15,17,22,24,27-undecaen-21-one

26-fluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-13-oxa-8,9,17,20,22,27-hexazahexacyclo[18.6.2.12,6.014,19.024,28.09,29]nonacosa-1(26),2,4,6(29),7,14(19),15,17,22,24,27-undecaen-21-one (PubChem CID 171362509) has the molecular formula C33H33FN8O3 and a molecular weight of 608.68 g/mol. Its IUPAC name is 26-fluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-13-oxa-8,9,17,20,22,27-hexazahexacyclo[18.6.2.12,6.014,19.024,28.09,29]nonacosa-1(26),2,4,6(29),7,14(19),15,17,22,24,27-undecaen-21-one.

Molecular Properties

Compound Name26-fluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-13-oxa-8,9,17,20,22,27-hexazahexacyclo[18.6.2.12,6.014,19.024,28.09,29]nonacosa-1(26),2,4,6(29),7,14(19),15,17,22,24,27-undecaen-21-one
PubChem CID171362509
Molecular FormulaC33H33FN8O3
Molecular Weight608.68 g/mol
Exact Mass608.27
IUPAC Name26-fluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-13-oxa-8,9,17,20,22,27-hexazahexacyclo[18.6.2.12,6.014,19.024,28.09,29]nonacosa-1(26),2,4,6(29),7,14(19),15,17,22,24,27-undecaen-21-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2cccc4cnn(c24)CCCOc2ccnc(C(C)C)c2-3)[C@H](C)C1
InChIInChI=1S/C33H33FN8O3/c1-5-26(43)39-13-14-40(20(4)18-39)31-23-16-24(34)28-22-9-6-8-21-17-36-41(29(21)22)12-7-15-45-25-10-11-35-27(19(2)3)30(25)42(32(23)37-28)33(44)38-31/h5-6,8-11,16-17,19-20H,1,7,12-15,18H2,2-4H3/t20-/m1/s1
InChIKeyCHAYYKFALLJLHG-HXUWFJFHSA-N
XLogP4.46
TPSA111.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.68
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 26-fluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-13-oxa-8,9,17,20,22,27-hexazahexacyclo[18.6.2.12,6.014,19.024,28.09,29]nonacosa-1(26),2,4,6(29),7,14(19),15,17,22,24,27-undecaen-21-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 26-fluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-13-oxa-8,9,17,20,22,27-hexazahexacyclo[18.6.2.12,6.014,19.024,28.09,29]nonacosa-1(26),2,4,6(29),7,14(19),15,17,22,24,27-undecaen-21-one?
The IUPAC name of 26-fluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-13-oxa-8,9,17,20,22,27-hexazahexacyclo[18.6.2.12,6.014,19.024,28.09,29]nonacosa-1(26),2,4,6(29),7,14(19),15,17,22,24,27-undecaen-21-one (CID 171362509) is 26-fluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-13-oxa-8,9,17,20,22,27-hexazahexacyclo[18.6.2.12,6.014,19.024,28.09,29]nonacosa-1(26),2,4,6(29),7,14(19),15,17,22,24,27-undecaen-21-one.
What is the SMILES notation for 26-fluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-13-oxa-8,9,17,20,22,27-hexazahexacyclo[18.6.2.12,6.014,19.024,28.09,29]nonacosa-1(26),2,4,6(29),7,14(19),15,17,22,24,27-undecaen-21-one?
The canonical SMILES for 26-fluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-13-oxa-8,9,17,20,22,27-hexazahexacyclo[18.6.2.12,6.014,19.024,28.09,29]nonacosa-1(26),2,4,6(29),7,14(19),15,17,22,24,27-undecaen-21-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2cccc4cnn(c24)CCCOc2ccnc(C(C)C)c2-3)[C@H](C)C1.
What is the InChIKey of 26-fluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-13-oxa-8,9,17,20,22,27-hexazahexacyclo[18.6.2.12,6.014,19.024,28.09,29]nonacosa-1(26),2,4,6(29),7,14(19),15,17,22,24,27-undecaen-21-one?
The InChIKey is CHAYYKFALLJLHG-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H33FN8O3/c1-5-26(43)39-13-14-40(20(4)18-39)31-23-16-24(34)28-22-9-6-8-21-17-36-41(29(21)22)12-7-15-45-25-10-11-35-27(19(2)3)30(25)42(32(23)37-28)33(44)38-31/h5-6,8-11,16-17,19-20H,1,7,12-15,18H2,2-4H3/t20-/m1/s1.
What are the key properties of 26-fluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-13-oxa-8,9,17,20,22,27-hexazahexacyclo[18.6.2.12,6.014,19.024,28.09,29]nonacosa-1(26),2,4,6(29),7,14(19),15,17,22,24,27-undecaen-21-one?
26-fluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-13-oxa-8,9,17,20,22,27-hexazahexacyclo[18.6.2.12,6.014,19.024,28.09,29]nonacosa-1(26),2,4,6(29),7,14(19),15,17,22,24,27-undecaen-21-one has a molecular weight of 608.68 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 26-fluoro-23-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-13-oxa-8,9,17,20,22,27-hexazahexacyclo[18.6.2.12,6.014,19.024,28.09,29]nonacosa-1(26),2,4,6(29),7,14(19),15,17,22,24,27-undecaen-21-one is sourced from PubChem (CID 171362509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).