5-fluoro-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one

C17H17FN6O2 — CID 155153541

IUPAC5-fluoro-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCCOc1ccc(F)cc1N2
InChIInChI=1S/C17H17FN6O2/c1-19-15-8-14-22-12-7-10(18)3-4-13(12)26-6-2-5-20-17(25)11-9-21-24(15)16(11)23-14/h3-4,7-9,19H,2,5-6H2,1H3,(H,20,25)(H,22,23)
InChIKeySWMUBJLNLOLTHW-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.17
Rot. Bonds1

About 5-fluoro-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one

5-fluoro-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one (PubChem CID 155153541) has the molecular formula C17H17FN6O2 and a molecular weight of 356.36 g/mol. Its IUPAC name is 5-fluoro-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name5-fluoro-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one
PubChem CID155153541
Molecular FormulaC17H17FN6O2
Molecular Weight356.36 g/mol
Exact Mass356.14
IUPAC Name5-fluoro-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCCOc1ccc(F)cc1N2
InChIInChI=1S/C17H17FN6O2/c1-19-15-8-14-22-12-7-10(18)3-4-13(12)26-6-2-5-20-17(25)11-9-21-24(15)16(11)23-14/h3-4,7-9,19H,2,5-6H2,1H3,(H,20,25)(H,22,23)
InChIKeySWMUBJLNLOLTHW-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one?
The IUPAC name of 5-fluoro-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one (CID 155153541) is 5-fluoro-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one.
What is the SMILES notation for 5-fluoro-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one?
The canonical SMILES for 5-fluoro-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one is CNc1cc2nc3c(cnn13)C(=O)NCCCOc1ccc(F)cc1N2.
What is the InChIKey of 5-fluoro-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one?
The InChIKey is SWMUBJLNLOLTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O2/c1-19-15-8-14-22-12-7-10(18)3-4-13(12)26-6-2-5-20-17(25)11-9-21-24(15)16(11)23-14/h3-4,7-9,19H,2,5-6H2,1H3,(H,20,25)(H,22,23).
What are the key properties of 5-fluoro-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one?
5-fluoro-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one has a molecular weight of 356.36 g/mol, XLogP of 2.17, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 155153541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).