6,7-difluoro-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione

C24H9F2N3O3S — CID 90250946

IUPAC6,7-difluoro-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
SMILESO=C1c2ccc3c(=O)n4c5cc(F)c(F)cc5nc4c4ccc(c2c34)C(=O)N1c1cccs1
InChIInChI=1S/C24H9F2N3O3S/c25-14-8-16-17(9-15(14)26)28-21(27-16)10-3-4-12-20-13(6-5-11(19(10)20)22(28)30)24(32)29(23(12)31)18-2-1-7-33-18/h1-9H
InChIKeyBXLAPBQLOUWHDY-UHFFFAOYSA-N
MW457.42 g/mol
LogP4.73
Rot. Bonds1

About 6,7-difluoro-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione

6,7-difluoro-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione (PubChem CID 90250946) has the molecular formula C24H9F2N3O3S and a molecular weight of 457.42 g/mol. Its IUPAC name is 6,7-difluoro-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione.

Molecular Properties

Compound Name6,7-difluoro-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
PubChem CID90250946
Molecular FormulaC24H9F2N3O3S
Molecular Weight457.42 g/mol
Exact Mass457.03
IUPAC Name6,7-difluoro-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
SMILESO=C1c2ccc3c(=O)n4c5cc(F)c(F)cc5nc4c4ccc(c2c34)C(=O)N1c1cccs1
InChIInChI=1S/C24H9F2N3O3S/c25-14-8-16-17(9-15(14)26)28-21(27-16)10-3-4-12-20-13(6-5-11(19(10)20)22(28)30)24(32)29(23(12)31)18-2-1-7-33-18/h1-9H
InChIKeyBXLAPBQLOUWHDY-UHFFFAOYSA-N
XLogP4.73
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,7-difluoro-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
The IUPAC name of 6,7-difluoro-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione (CID 90250946) is 6,7-difluoro-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione.
What is the SMILES notation for 6,7-difluoro-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
The canonical SMILES for 6,7-difluoro-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione is O=C1c2ccc3c(=O)n4c5cc(F)c(F)cc5nc4c4ccc(c2c34)C(=O)N1c1cccs1.
What is the InChIKey of 6,7-difluoro-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
The InChIKey is BXLAPBQLOUWHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H9F2N3O3S/c25-14-8-16-17(9-15(14)26)28-21(27-16)10-3-4-12-20-13(6-5-11(19(10)20)22(28)30)24(32)29(23(12)31)18-2-1-7-33-18/h1-9H.
What are the key properties of 6,7-difluoro-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
6,7-difluoro-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione has a molecular weight of 457.42 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione is sourced from PubChem (CID 90250946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).