6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one

C17H15FN4O3 — CID 118256524

IUPAC6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one
SMILESCC1Oc2ccc3ncc(n3n2)C(=O)NCCOc2ccc(F)cc21
InChIInChI=1S/C17H15FN4O3/c1-10-12-8-11(18)2-3-14(12)24-7-6-19-17(23)13-9-20-15-4-5-16(25-10)21-22(13)15/h2-5,8-10H,6-7H2,1H3,(H,19,23)
InChIKeyXYLJTJTWOPEYJR-UHFFFAOYSA-N
MW342.33 g/mol
LogP2.13
Rot. Bonds

About 6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one

6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one (PubChem CID 118256524) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is 6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one.

Molecular Properties

Compound Name6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one
PubChem CID118256524
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC Name6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one
SMILESCC1Oc2ccc3ncc(n3n2)C(=O)NCCOc2ccc(F)cc21
InChIInChI=1S/C17H15FN4O3/c1-10-12-8-11(18)2-3-14(12)24-7-6-19-17(23)13-9-20-15-4-5-16(25-10)21-22(13)15/h2-5,8-10H,6-7H2,1H3,(H,19,23)
InChIKeyXYLJTJTWOPEYJR-UHFFFAOYSA-N
XLogP2.13
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one?
The IUPAC name of 6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one (CID 118256524) is 6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one.
What is the SMILES notation for 6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one?
The canonical SMILES for 6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one is CC1Oc2ccc3ncc(n3n2)C(=O)NCCOc2ccc(F)cc21.
What is the InChIKey of 6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one?
The InChIKey is XYLJTJTWOPEYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3/c1-10-12-8-11(18)2-3-14(12)24-7-6-19-17(23)13-9-20-15-4-5-16(25-10)21-22(13)15/h2-5,8-10H,6-7H2,1H3,(H,19,23).
What are the key properties of 6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one?
6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one has a molecular weight of 342.33 g/mol, XLogP of 2.13, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-methyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one is sourced from PubChem (CID 118256524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).