4-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-3,5,7(22),14(21),15,18-hexaen-13-one

C18H21FN6O2 — CID 155692183

IUPAC4-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-3,5,7(22),14(21),15,18-hexaen-13-one
SMILESCNC1=CC2Nc3cc(ccc3F)COCC(C)NC(=O)c3cnn1c3N2
InChIInChI=1S/C18H21FN6O2/c1-10-8-27-9-11-3-4-13(19)14(5-11)23-15-6-16(20-2)25-17(24-15)12(7-21-25)18(26)22-10/h3-7,10,15,20,23-24H,8-9H2,1-2H3,(H,22,26)
InChIKeyUNSFUZWUELWVNJ-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.55
Rot. Bonds1

About 4-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-3,5,7(22),14(21),15,18-hexaen-13-one

4-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-3,5,7(22),14(21),15,18-hexaen-13-one (PubChem CID 155692183) has the molecular formula C18H21FN6O2 and a molecular weight of 372.40 g/mol. Its IUPAC name is 4-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-3,5,7(22),14(21),15,18-hexaen-13-one.

Molecular Properties

Compound Name4-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-3,5,7(22),14(21),15,18-hexaen-13-one
PubChem CID155692183
Molecular FormulaC18H21FN6O2
Molecular Weight372.40 g/mol
Exact Mass372.17
IUPAC Name4-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-3,5,7(22),14(21),15,18-hexaen-13-one
SMILESCNC1=CC2Nc3cc(ccc3F)COCC(C)NC(=O)c3cnn1c3N2
InChIInChI=1S/C18H21FN6O2/c1-10-8-27-9-11-3-4-13(19)14(5-11)23-15-6-16(20-2)25-17(24-15)12(7-21-25)18(26)22-10/h3-7,10,15,20,23-24H,8-9H2,1-2H3,(H,22,26)
InChIKeyUNSFUZWUELWVNJ-UHFFFAOYSA-N
XLogP1.55
TPSA92.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-3,5,7(22),14(21),15,18-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-3,5,7(22),14(21),15,18-hexaen-13-one?
The IUPAC name of 4-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-3,5,7(22),14(21),15,18-hexaen-13-one (CID 155692183) is 4-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-3,5,7(22),14(21),15,18-hexaen-13-one.
What is the SMILES notation for 4-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-3,5,7(22),14(21),15,18-hexaen-13-one?
The canonical SMILES for 4-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-3,5,7(22),14(21),15,18-hexaen-13-one is CNC1=CC2Nc3cc(ccc3F)COCC(C)NC(=O)c3cnn1c3N2.
What is the InChIKey of 4-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-3,5,7(22),14(21),15,18-hexaen-13-one?
The InChIKey is UNSFUZWUELWVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O2/c1-10-8-27-9-11-3-4-13(19)14(5-11)23-15-6-16(20-2)25-17(24-15)12(7-21-25)18(26)22-10/h3-7,10,15,20,23-24H,8-9H2,1-2H3,(H,22,26).
What are the key properties of 4-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-3,5,7(22),14(21),15,18-hexaen-13-one?
4-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-3,5,7(22),14(21),15,18-hexaen-13-one has a molecular weight of 372.40 g/mol, XLogP of 1.55, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-3,5,7(22),14(21),15,18-hexaen-13-one is sourced from PubChem (CID 155692183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).