3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacos-11-en-21-one

C32H51F2N9O2 — CID 165002528

IUPAC3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacos-11-en-21-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2NNC=C2CC2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C32H51F2N9O2/c1-5-25(44)40-11-12-41(18(4)16-40)30-21-14-23(34)28-26-22(33)7-6-8-24(26)43-20(15-36-39-43)13-19-9-10-35-27(17(2)3)29(19)42(31(21)37-28)32(45)38-30/h5,15,17-19,21-24,26-31,35-37,39H,1,6-14,16H2,2-4H3,(H,38,45)/t18-,19?,21?,22?,23?,24?,26?,27?,28?,29?,30?,31?/m0/s1
InChIKeyABTRHZUULHSQQZ-IPDKCDANSA-N
MW631.82 g/mol
LogP1.78
Rot. Bonds3

About 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacos-11-en-21-one

3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacos-11-en-21-one (PubChem CID 165002528) has the molecular formula C32H51F2N9O2 and a molecular weight of 631.82 g/mol. Its IUPAC name is 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacos-11-en-21-one.

Molecular Properties

Compound Name3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacos-11-en-21-one
PubChem CID165002528
Molecular FormulaC32H51F2N9O2
Molecular Weight631.82 g/mol
Exact Mass631.41
IUPAC Name3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacos-11-en-21-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2NNC=C2CC2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C32H51F2N9O2/c1-5-25(44)40-11-12-41(18(4)16-40)30-21-14-23(34)28-26-22(33)7-6-8-24(26)43-20(15-36-39-43)13-19-9-10-35-27(17(2)3)29(19)42(31(21)37-28)32(45)38-30/h5,15,17-19,21-24,26-31,35-37,39H,1,6-14,16H2,2-4H3,(H,38,45)/t18-,19?,21?,22?,23?,24?,26?,27?,28?,29?,30?,31?/m0/s1
InChIKeyABTRHZUULHSQQZ-IPDKCDANSA-N
XLogP1.78
TPSA107.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.82
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacos-11-en-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacos-11-en-21-one?
The IUPAC name of 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacos-11-en-21-one (CID 165002528) is 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacos-11-en-21-one.
What is the SMILES notation for 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacos-11-en-21-one?
The canonical SMILES for 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacos-11-en-21-one is C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2NNC=C2CC2CCNC(C(C)C)C23)[C@@H](C)C1.
What is the InChIKey of 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacos-11-en-21-one?
The InChIKey is ABTRHZUULHSQQZ-IPDKCDANSA-N. The full InChI is InChI=1S/C32H51F2N9O2/c1-5-25(44)40-11-12-41(18(4)16-40)30-21-14-23(34)28-26-22(33)7-6-8-24(26)43-20(15-36-39-43)13-19-9-10-35-27(17(2)3)29(19)42(31(21)37-28)32(45)38-30/h5,15,17-19,21-24,26-31,35-37,39H,1,6-14,16H2,2-4H3,(H,38,45)/t18-,19?,21?,22?,23?,24?,26?,27?,28?,29?,30?,31?/m0/s1.
What are the key properties of 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacos-11-en-21-one?
3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacos-11-en-21-one has a molecular weight of 631.82 g/mol, XLogP of 1.78, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacos-11-en-21-one is sourced from PubChem (CID 165002528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).