3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-11,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosan-19-one

C32H53F2N7O3 — CID 174007576

IUPAC3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-11,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosan-19-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2CC(CCC2F)OCCCNC2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C32H53F2N7O3/c1-5-26(42)39-12-13-40(19(4)17-39)30-22-16-24(34)28-21-15-20(7-8-23(21)33)44-14-6-10-35-25-9-11-36-27(18(2)3)29(25)41(31(22)37-28)32(43)38-30/h5,18-25,27-31,35-37H,1,6-17H2,2-4H3,(H,38,43)/t19-,20?,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?/m0/s1
InChIKeyHCWFPUDSJYUXEU-JJTXVSKLSA-N
MW621.82 g/mol
LogP1.97
Rot. Bonds3

About 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-11,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosan-19-one

3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-11,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosan-19-one (PubChem CID 174007576) has the molecular formula C32H53F2N7O3 and a molecular weight of 621.82 g/mol. Its IUPAC name is 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-11,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosan-19-one.

Molecular Properties

Compound Name3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-11,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosan-19-one
PubChem CID174007576
Molecular FormulaC32H53F2N7O3
Molecular Weight621.82 g/mol
Exact Mass621.42
IUPAC Name3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-11,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosan-19-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2CC(CCC2F)OCCCNC2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C32H53F2N7O3/c1-5-26(42)39-12-13-40(19(4)17-39)30-22-16-24(34)28-21-15-20(7-8-23(21)33)44-14-6-10-35-25-9-11-36-27(18(2)3)29(25)41(31(22)37-28)32(43)38-30/h5,18-25,27-31,35-37H,1,6-17H2,2-4H3,(H,38,43)/t19-,20?,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?/m0/s1
InChIKeyHCWFPUDSJYUXEU-JJTXVSKLSA-N
XLogP1.97
TPSA101.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.82
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-11,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosan-19-one?
The IUPAC name of 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-11,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosan-19-one (CID 174007576) is 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-11,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosan-19-one.
What is the SMILES notation for 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-11,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosan-19-one?
The canonical SMILES for 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-11,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosan-19-one is C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2CC(CCC2F)OCCCNC2CCNC(C(C)C)C23)[C@@H](C)C1.
What is the InChIKey of 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-11,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosan-19-one?
The InChIKey is HCWFPUDSJYUXEU-JJTXVSKLSA-N. The full InChI is InChI=1S/C32H53F2N7O3/c1-5-26(42)39-12-13-40(19(4)17-39)30-22-16-24(34)28-21-15-20(7-8-23(21)33)44-14-6-10-35-25-9-11-36-27(18(2)3)29(25)41(31(22)37-28)32(43)38-30/h5,18-25,27-31,35-37H,1,6-17H2,2-4H3,(H,38,43)/t19-,20?,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?/m0/s1.
What are the key properties of 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-11,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosan-19-one?
3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-11,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosan-19-one has a molecular weight of 621.82 g/mol, XLogP of 1.97, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-11,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosan-19-one is sourced from PubChem (CID 174007576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).