3,27-difluoro-14-methyl-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one

C35H57F2N9O2 — CID 164976544

IUPAC3,27-difluoro-14-methyl-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CCN(C)C4CCCC(C(C)C)C43)NN2)[C@@H](C)C1
InChIInChI=1S/C35H57F2N9O2/c1-6-29(47)43-15-16-44(21(4)18-43)33-24-17-26(37)31-30-25(36)10-8-11-27(30)45-19-22(40-41-45)13-14-42(5)28-12-7-9-23(20(2)3)32(28)46(34(24)38-31)35(48)39-33/h6,19-21,23-28,30-34,38,40-41H,1,7-18H2,2-5H3,(H,39,48)/t21-,23?,24?,25?,26?,27?,28?,30?,31?,32?,33?,34?/m0/s1
InChIKeyRRLOSOWFFOECKK-PJCIEFJFSA-N
MW673.90 g/mol
LogP2.90
Rot. Bonds3

About 3,27-difluoro-14-methyl-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one

3,27-difluoro-14-methyl-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one (PubChem CID 164976544) has the molecular formula C35H57F2N9O2 and a molecular weight of 673.90 g/mol. Its IUPAC name is 3,27-difluoro-14-methyl-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one.

Molecular Properties

Compound Name3,27-difluoro-14-methyl-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one
PubChem CID164976544
Molecular FormulaC35H57F2N9O2
Molecular Weight673.90 g/mol
Exact Mass673.46
IUPAC Name3,27-difluoro-14-methyl-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CCN(C)C4CCCC(C(C)C)C43)NN2)[C@@H](C)C1
InChIInChI=1S/C35H57F2N9O2/c1-6-29(47)43-15-16-44(21(4)18-43)33-24-17-26(37)31-30-25(36)10-8-11-27(30)45-19-22(40-41-45)13-14-42(5)28-12-7-9-23(20(2)3)32(28)46(34(24)38-31)35(48)39-33/h6,19-21,23-28,30-34,38,40-41H,1,7-18H2,2-5H3,(H,39,48)/t21-,23?,24?,25?,26?,27?,28?,30?,31?,32?,33?,34?/m0/s1
InChIKeyRRLOSOWFFOECKK-PJCIEFJFSA-N
XLogP2.90
TPSA98.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.90
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,27-difluoro-14-methyl-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,27-difluoro-14-methyl-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one?
The IUPAC name of 3,27-difluoro-14-methyl-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one (CID 164976544) is 3,27-difluoro-14-methyl-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one.
What is the SMILES notation for 3,27-difluoro-14-methyl-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one?
The canonical SMILES for 3,27-difluoro-14-methyl-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one is C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CCN(C)C4CCCC(C(C)C)C43)NN2)[C@@H](C)C1.
What is the InChIKey of 3,27-difluoro-14-methyl-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one?
The InChIKey is RRLOSOWFFOECKK-PJCIEFJFSA-N. The full InChI is InChI=1S/C35H57F2N9O2/c1-6-29(47)43-15-16-44(21(4)18-43)33-24-17-26(37)31-30-25(36)10-8-11-27(30)45-19-22(40-41-45)13-14-42(5)28-12-7-9-23(20(2)3)32(28)46(34(24)38-31)35(48)39-33/h6,19-21,23-28,30-34,38,40-41H,1,7-18H2,2-5H3,(H,39,48)/t21-,23?,24?,25?,26?,27?,28?,30?,31?,32?,33?,34?/m0/s1.
What are the key properties of 3,27-difluoro-14-methyl-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one?
3,27-difluoro-14-methyl-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one has a molecular weight of 673.90 g/mol, XLogP of 2.90, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,27-difluoro-14-methyl-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one is sourced from PubChem (CID 164976544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).