4-fluoro-6-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one

C17H17FN6O2 — CID 155153460

IUPAC4-fluoro-6-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCOc1cc(c(F)cc1C)N2
InChIInChI=1S/C17H17FN6O2/c1-9-5-11(18)12-6-13(9)26-4-3-20-17(25)10-8-21-24-15(19-2)7-14(22-12)23-16(10)24/h5-8,19H,3-4H2,1-2H3,(H,20,25)(H,22,23)
InChIKeyQPNYIIUKQAHYSY-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.08
Rot. Bonds1

About 4-fluoro-6-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one

4-fluoro-6-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one (PubChem CID 155153460) has the molecular formula C17H17FN6O2 and a molecular weight of 356.36 g/mol. Its IUPAC name is 4-fluoro-6-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one.

Molecular Properties

Compound Name4-fluoro-6-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one
PubChem CID155153460
Molecular FormulaC17H17FN6O2
Molecular Weight356.36 g/mol
Exact Mass356.14
IUPAC Name4-fluoro-6-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCOc1cc(c(F)cc1C)N2
InChIInChI=1S/C17H17FN6O2/c1-9-5-11(18)12-6-13(9)26-4-3-20-17(25)10-8-21-24-15(19-2)7-14(22-12)23-16(10)24/h5-8,19H,3-4H2,1-2H3,(H,20,25)(H,22,23)
InChIKeyQPNYIIUKQAHYSY-UHFFFAOYSA-N
XLogP2.08
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-fluoro-6-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one?
The IUPAC name of 4-fluoro-6-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one (CID 155153460) is 4-fluoro-6-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one.
What is the SMILES notation for 4-fluoro-6-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one?
The canonical SMILES for 4-fluoro-6-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one is CNc1cc2nc3c(cnn13)C(=O)NCCOc1cc(c(F)cc1C)N2.
What is the InChIKey of 4-fluoro-6-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one?
The InChIKey is QPNYIIUKQAHYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O2/c1-9-5-11(18)12-6-13(9)26-4-3-20-17(25)10-8-21-24-15(19-2)7-14(22-12)23-16(10)24/h5-8,19H,3-4H2,1-2H3,(H,20,25)(H,22,23).
What are the key properties of 4-fluoro-6-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one?
4-fluoro-6-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one has a molecular weight of 356.36 g/mol, XLogP of 2.08, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one is sourced from PubChem (CID 155153460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).