(9E)-3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacos-9-en-19-one

C33H53F2N7O2 — CID 164962184

IUPAC(9E)-3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacos-9-en-19-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2CC(CCC2F)NC/C=C\CC2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C33H53F2N7O2/c1-5-27(43)40-14-15-41(20(4)18-40)31-24-17-26(35)29-23-16-22(9-10-25(23)34)36-12-7-6-8-21-11-13-37-28(19(2)3)30(21)42(32(24)38-29)33(44)39-31/h5-7,19-26,28-32,36-38H,1,8-18H2,2-4H3,(H,39,44)/b7-6-/t20-,21?,22?,23?,24?,25?,26?,28?,29?,30?,31?,32?/m0/s1
InChIKeyTTXMPZCFYVILAM-OHYQQINYSA-N
MW617.83 g/mol
LogP2.76
Rot. Bonds3

About (9E)-3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacos-9-en-19-one

(9E)-3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacos-9-en-19-one (PubChem CID 164962184) has the molecular formula C33H53F2N7O2 and a molecular weight of 617.83 g/mol. Its IUPAC name is (9E)-3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacos-9-en-19-one.

Molecular Properties

Compound Name(9E)-3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacos-9-en-19-one
PubChem CID164962184
Molecular FormulaC33H53F2N7O2
Molecular Weight617.83 g/mol
Exact Mass617.42
IUPAC Name(9E)-3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacos-9-en-19-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2CC(CCC2F)NC/C=C\CC2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C33H53F2N7O2/c1-5-27(43)40-14-15-41(20(4)18-40)31-24-17-26(35)29-23-16-22(9-10-25(23)34)36-12-7-6-8-21-11-13-37-28(19(2)3)30(21)42(32(24)38-29)33(44)39-31/h5-7,19-26,28-32,36-38H,1,8-18H2,2-4H3,(H,39,44)/b7-6-/t20-,21?,22?,23?,24?,25?,26?,28?,29?,30?,31?,32?/m0/s1
InChIKeyTTXMPZCFYVILAM-OHYQQINYSA-N
XLogP2.76
TPSA91.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.83
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9E)-3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacos-9-en-19-one?
The IUPAC name of (9E)-3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacos-9-en-19-one (CID 164962184) is (9E)-3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacos-9-en-19-one.
What is the SMILES notation for (9E)-3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacos-9-en-19-one?
The canonical SMILES for (9E)-3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacos-9-en-19-one is C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2CC(CCC2F)NC/C=C\CC2CCNC(C(C)C)C23)[C@@H](C)C1.
What is the InChIKey of (9E)-3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacos-9-en-19-one?
The InChIKey is TTXMPZCFYVILAM-OHYQQINYSA-N. The full InChI is InChI=1S/C33H53F2N7O2/c1-5-27(43)40-14-15-41(20(4)18-40)31-24-17-26(35)29-23-16-22(9-10-25(23)34)36-12-7-6-8-21-11-13-37-28(19(2)3)30(21)42(32(24)38-29)33(44)39-31/h5-7,19-26,28-32,36-38H,1,8-18H2,2-4H3,(H,39,44)/b7-6-/t20-,21?,22?,23?,24?,25?,26?,28?,29?,30?,31?,32?/m0/s1.
What are the key properties of (9E)-3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacos-9-en-19-one?
(9E)-3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacos-9-en-19-one has a molecular weight of 617.83 g/mol, XLogP of 2.76, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacos-9-en-19-one is sourced from PubChem (CID 164962184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).