17,20-difluoro-23-[(2S)-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]heptacosan-25-one

C33H55F2N7O2 — CID 164963318

IUPAC17,20-difluoro-23-[(2S)-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]heptacosan-25-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2CNCCCC2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C33H55F2N7O2/c1-5-26(43)40-14-15-41(20(4)18-40)31-23-16-25(35)29-27-22(8-6-10-24(27)34)17-36-12-7-9-21-11-13-37-28(19(2)3)30(21)42(32(23)38-29)33(44)39-31/h5,19-25,27-32,36-38H,1,6-18H2,2-4H3,(H,39,44)/t20-,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?/m0/s1
InChIKeyUTHHJUXZELWNOB-HCURTMIUSA-N
MW619.85 g/mol
LogP2.84
Rot. Bonds3

About 17,20-difluoro-23-[(2S)-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]heptacosan-25-one

17,20-difluoro-23-[(2S)-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]heptacosan-25-one (PubChem CID 164963318) has the molecular formula C33H55F2N7O2 and a molecular weight of 619.85 g/mol. Its IUPAC name is 17,20-difluoro-23-[(2S)-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]heptacosan-25-one.

Molecular Properties

Compound Name17,20-difluoro-23-[(2S)-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]heptacosan-25-one
PubChem CID164963318
Molecular FormulaC33H55F2N7O2
Molecular Weight619.85 g/mol
Exact Mass619.44
IUPAC Name17,20-difluoro-23-[(2S)-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]heptacosan-25-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2CNCCCC2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C33H55F2N7O2/c1-5-26(43)40-14-15-41(20(4)18-40)31-23-16-25(35)29-27-22(8-6-10-24(27)34)17-36-12-7-9-21-11-13-37-28(19(2)3)30(21)42(32(23)38-29)33(44)39-31/h5,19-25,27-32,36-38H,1,6-18H2,2-4H3,(H,39,44)/t20-,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?/m0/s1
InChIKeyUTHHJUXZELWNOB-HCURTMIUSA-N
XLogP2.84
TPSA91.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.85
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17,20-difluoro-23-[(2S)-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]heptacosan-25-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,20-difluoro-23-[(2S)-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]heptacosan-25-one?
The IUPAC name of 17,20-difluoro-23-[(2S)-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]heptacosan-25-one (CID 164963318) is 17,20-difluoro-23-[(2S)-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]heptacosan-25-one.
What is the SMILES notation for 17,20-difluoro-23-[(2S)-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]heptacosan-25-one?
The canonical SMILES for 17,20-difluoro-23-[(2S)-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]heptacosan-25-one is C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2CNCCCC2CCNC(C(C)C)C23)[C@@H](C)C1.
What is the InChIKey of 17,20-difluoro-23-[(2S)-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]heptacosan-25-one?
The InChIKey is UTHHJUXZELWNOB-HCURTMIUSA-N. The full InChI is InChI=1S/C33H55F2N7O2/c1-5-26(43)40-14-15-41(20(4)18-40)31-23-16-25(35)29-27-22(8-6-10-24(27)34)17-36-12-7-9-21-11-13-37-28(19(2)3)30(21)42(32(23)38-29)33(44)39-31/h5,19-25,27-32,36-38H,1,6-18H2,2-4H3,(H,39,44)/t20-,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?/m0/s1.
What are the key properties of 17,20-difluoro-23-[(2S)-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]heptacosan-25-one?
17,20-difluoro-23-[(2S)-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]heptacosan-25-one has a molecular weight of 619.85 g/mol, XLogP of 2.84, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17,20-difluoro-23-[(2S)-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]heptacosan-25-one is sourced from PubChem (CID 164963318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).