15-fluoro-4-(3-phenylpropylamino)-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

C23H18FN3OS — CID 11538657

IUPAC15-fluoro-4-(3-phenylpropylamino)-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
SMILESO=c1[nH]ccc2c3sc(NCCCc4ccccc4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C23H18FN3OS/c24-15-8-9-16-18(13-15)19-17(10-12-25-22(19)28)21-20(16)27-23(29-21)26-11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-10,12-13H,4,7,11H2,(H,25,28)(H,26,27)
InChIKeyOXXJZDAFHZCLMU-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.47
Rot. Bonds5

About 15-fluoro-4-(3-phenylpropylamino)-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

15-fluoro-4-(3-phenylpropylamino)-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 11538657) has the molecular formula C23H18FN3OS and a molecular weight of 403.48 g/mol. Its IUPAC name is 15-fluoro-4-(3-phenylpropylamino)-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 Name15-fluoro-4-(3-phenylpropylamino)-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 CID11538657
Molecular FormulaC23H18FN3OS
Molecular Weight403.48 g/mol
Exact Mass403.12
IUPAC Name15-fluoro-4-(3-phenylpropylamino)-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
SMILESO=c1[nH]ccc2c3sc(NCCCc4ccccc4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C23H18FN3OS/c24-15-8-9-16-18(13-15)19-17(10-12-25-22(19)28)21-20(16)27-23(29-21)26-11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-10,12-13H,4,7,11H2,(H,25,28)(H,26,27)
InChIKeyOXXJZDAFHZCLMU-UHFFFAOYSA-N
XLogP5.47
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 15-fluoro-4-(3-phenylpropylamino)-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 15-fluoro-4-(3-phenylpropylamino)-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 15-fluoro-4-(3-phenylpropylamino)-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 11538657) is 15-fluoro-4-(3-phenylpropylamino)-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 15-fluoro-4-(3-phenylpropylamino)-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 15-fluoro-4-(3-phenylpropylamino)-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 O=c1[nH]ccc2c3sc(NCCCc4ccccc4)nc3c3ccc(F)cc3c12.
What is the InChIKey of 15-fluoro-4-(3-phenylpropylamino)-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 OXXJZDAFHZCLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3OS/c24-15-8-9-16-18(13-15)19-17(10-12-25-22(19)28)21-20(16)27-23(29-21)26-11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-10,12-13H,4,7,11H2,(H,25,28)(H,26,27).
What are the key properties of 15-fluoro-4-(3-phenylpropylamino)-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?
15-fluoro-4-(3-phenylpropylamino)-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 403.48 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-(3-phenylpropylamino)-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 11538657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).