5-fluoro-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaen-13-one

C16H15FN6O2 — CID 155153465

IUPAC5-fluoro-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaen-13-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCOc1ccc(F)cc1N2
InChIInChI=1S/C16H15FN6O2/c1-18-14-7-13-21-11-6-9(17)2-3-12(11)25-5-4-19-16(24)10-8-20-23(14)15(10)22-13/h2-3,6-8,18H,4-5H2,1H3,(H,19,24)(H,21,22)
InChIKeyVVCZTJPYVWPRFO-UHFFFAOYSA-N
MW342.33 g/mol
LogP1.78
Rot. Bonds1

About 5-fluoro-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaen-13-one

5-fluoro-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaen-13-one (PubChem CID 155153465) has the molecular formula C16H15FN6O2 and a molecular weight of 342.33 g/mol. Its IUPAC name is 5-fluoro-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaen-13-one.

Molecular Properties

Compound Name5-fluoro-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaen-13-one
PubChem CID155153465
Molecular FormulaC16H15FN6O2
Molecular Weight342.33 g/mol
Exact Mass342.12
IUPAC Name5-fluoro-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaen-13-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCOc1ccc(F)cc1N2
InChIInChI=1S/C16H15FN6O2/c1-18-14-7-13-21-11-6-9(17)2-3-12(11)25-5-4-19-16(24)10-8-20-23(14)15(10)22-13/h2-3,6-8,18H,4-5H2,1H3,(H,19,24)(H,21,22)
InChIKeyVVCZTJPYVWPRFO-UHFFFAOYSA-N
XLogP1.78
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaen-13-one?
The IUPAC name of 5-fluoro-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaen-13-one (CID 155153465) is 5-fluoro-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaen-13-one.
What is the SMILES notation for 5-fluoro-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaen-13-one?
The canonical SMILES for 5-fluoro-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaen-13-one is CNc1cc2nc3c(cnn13)C(=O)NCCOc1ccc(F)cc1N2.
What is the InChIKey of 5-fluoro-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaen-13-one?
The InChIKey is VVCZTJPYVWPRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6O2/c1-18-14-7-13-21-11-6-9(17)2-3-12(11)25-5-4-19-16(24)10-8-20-23(14)15(10)22-13/h2-3,6-8,18H,4-5H2,1H3,(H,19,24)(H,21,22).
What are the key properties of 5-fluoro-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaen-13-one?
5-fluoro-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaen-13-one has a molecular weight of 342.33 g/mol, XLogP of 1.78, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaen-13-one is sourced from PubChem (CID 155153465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).