16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,7,12,23,26-hexazapentacyclo[16.6.2.12,6.113,17.021,25]octacosan-24-one

C33H56F2N8O2 — CID 164960858

IUPAC16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,7,12,23,26-hexazapentacyclo[16.6.2.12,6.113,17.021,25]octacosan-24-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4CC(CNC4C(C)C)NCCCCNC4CCC(F)C(C4)C4NC3C2CC4F)[C@@H](C)C1
InChIInChI=1S/C33H56F2N8O2/c1-5-28(44)41-12-13-42(20(4)18-41)31-24-16-26(35)30-23-14-21(8-9-25(23)34)36-10-6-7-11-37-22-15-27(29(19(2)3)38-17-22)43(32(24)39-30)33(45)40-31/h5,19-27,29-32,36-39H,1,6-18H2,2-4H3,(H,40,45)/t20-,21?,22?,23?,24?,25?,26?,27?,29?,30?,31?,32?/m0/s1
InChIKeyQLWLUTODJYPMCQ-LTCXUTEFSA-N
MW634.86 g/mol
LogP1.93
Rot. Bonds3

About 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,7,12,23,26-hexazapentacyclo[16.6.2.12,6.113,17.021,25]octacosan-24-one

16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,7,12,23,26-hexazapentacyclo[16.6.2.12,6.113,17.021,25]octacosan-24-one (PubChem CID 164960858) has the molecular formula C33H56F2N8O2 and a molecular weight of 634.86 g/mol. Its IUPAC name is 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,7,12,23,26-hexazapentacyclo[16.6.2.12,6.113,17.021,25]octacosan-24-one.

Molecular Properties

Compound Name16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,7,12,23,26-hexazapentacyclo[16.6.2.12,6.113,17.021,25]octacosan-24-one
PubChem CID164960858
Molecular FormulaC33H56F2N8O2
Molecular Weight634.86 g/mol
Exact Mass634.45
IUPAC Name16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,7,12,23,26-hexazapentacyclo[16.6.2.12,6.113,17.021,25]octacosan-24-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4CC(CNC4C(C)C)NCCCCNC4CCC(F)C(C4)C4NC3C2CC4F)[C@@H](C)C1
InChIInChI=1S/C33H56F2N8O2/c1-5-28(44)41-12-13-42(20(4)18-41)31-24-16-26(35)30-23-14-21(8-9-25(23)34)36-10-6-7-11-37-22-15-27(29(19(2)3)38-17-22)43(32(24)39-30)33(45)40-31/h5,19-27,29-32,36-39H,1,6-18H2,2-4H3,(H,40,45)/t20-,21?,22?,23?,24?,25?,26?,27?,29?,30?,31?,32?/m0/s1
InChIKeyQLWLUTODJYPMCQ-LTCXUTEFSA-N
XLogP1.93
TPSA104.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.86
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,7,12,23,26-hexazapentacyclo[16.6.2.12,6.113,17.021,25]octacosan-24-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 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,7,12,23,26-hexazapentacyclo[16.6.2.12,6.113,17.021,25]octacosan-24-one?
The IUPAC name of 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,7,12,23,26-hexazapentacyclo[16.6.2.12,6.113,17.021,25]octacosan-24-one (CID 164960858) is 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,7,12,23,26-hexazapentacyclo[16.6.2.12,6.113,17.021,25]octacosan-24-one.
What is the SMILES notation for 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,7,12,23,26-hexazapentacyclo[16.6.2.12,6.113,17.021,25]octacosan-24-one?
The canonical SMILES for 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,7,12,23,26-hexazapentacyclo[16.6.2.12,6.113,17.021,25]octacosan-24-one is C=CC(=O)N1CCN(C2NC(=O)N3C4CC(CNC4C(C)C)NCCCCNC4CCC(F)C(C4)C4NC3C2CC4F)[C@@H](C)C1.
What is the InChIKey of 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,7,12,23,26-hexazapentacyclo[16.6.2.12,6.113,17.021,25]octacosan-24-one?
The InChIKey is QLWLUTODJYPMCQ-LTCXUTEFSA-N. The full InChI is InChI=1S/C33H56F2N8O2/c1-5-28(44)41-12-13-42(20(4)18-41)31-24-16-26(35)30-23-14-21(8-9-25(23)34)36-10-6-7-11-37-22-15-27(29(19(2)3)38-17-22)43(32(24)39-30)33(45)40-31/h5,19-27,29-32,36-39H,1,6-18H2,2-4H3,(H,40,45)/t20-,21?,22?,23?,24?,25?,26?,27?,29?,30?,31?,32?/m0/s1.
What are the key properties of 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,7,12,23,26-hexazapentacyclo[16.6.2.12,6.113,17.021,25]octacosan-24-one?
16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,7,12,23,26-hexazapentacyclo[16.6.2.12,6.113,17.021,25]octacosan-24-one has a molecular weight of 634.86 g/mol, XLogP of 1.93, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,7,12,23,26-hexazapentacyclo[16.6.2.12,6.113,17.021,25]octacosan-24-one is sourced from PubChem (CID 164960858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).