4-(dimethylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

C16H12FN3OS — CID 11558682

IUPAC4-(dimethylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESCN(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2s1
InChIInChI=1S/C16H12FN3OS/c1-20(2)16-19-13-9-4-3-8(17)7-11(9)12-10(14(13)22-16)5-6-18-15(12)21/h3-7H,1-2H3,(H,18,21)
InChIKeyJRZFUZMJLKRZRF-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.50
Rot. Bonds1

About 4-(dimethylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

4-(dimethylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (PubChem CID 11558682) has the molecular formula C16H12FN3OS and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-(dimethylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.

Molecular Properties

Compound Name4-(dimethylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
PubChem CID11558682
Molecular FormulaC16H12FN3OS
Molecular Weight313.36 g/mol
Exact Mass313.07
IUPAC Name4-(dimethylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESCN(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2s1
InChIInChI=1S/C16H12FN3OS/c1-20(2)16-19-13-9-4-3-8(17)7-11(9)12-10(14(13)22-16)5-6-18-15(12)21/h3-7H,1-2H3,(H,18,21)
InChIKeyJRZFUZMJLKRZRF-UHFFFAOYSA-N
XLogP3.50
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(dimethylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The IUPAC name of 4-(dimethylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (CID 11558682) is 4-(dimethylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.
What is the SMILES notation for 4-(dimethylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The canonical SMILES for 4-(dimethylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is CN(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2s1.
What is the InChIKey of 4-(dimethylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The InChIKey is JRZFUZMJLKRZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3OS/c1-20(2)16-19-13-9-4-3-8(17)7-11(9)12-10(14(13)22-16)5-6-18-15(12)21/h3-7H,1-2H3,(H,18,21).
What are the key properties of 4-(dimethylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
4-(dimethylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one has a molecular weight of 313.36 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is sourced from PubChem (CID 11558682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).