6-fluoro-13-methyl-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one

C17H13FN4O3 — CID 154981756

IUPAC6-fluoro-13-methyl-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one
SMILESCN1C(=O)c2c[nH]c3ncc(nc23)OC2c3cc(F)ccc3OCC21
InChIInChI=1S/C17H13FN4O3/c1-22-11-7-24-12-3-2-8(18)4-9(12)15(11)25-13-6-20-16-14(21-13)10(5-19-16)17(22)23/h2-6,11,15H,7H2,1H3,(H,19,20)
InChIKeyMUJIXYAJTVQWGS-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.06
Rot. Bonds

About 6-fluoro-13-methyl-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one

6-fluoro-13-methyl-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one (PubChem CID 154981756) has the molecular formula C17H13FN4O3 and a molecular weight of 340.31 g/mol. Its IUPAC name is 6-fluoro-13-methyl-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one.

Molecular Properties

Compound Name6-fluoro-13-methyl-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one
PubChem CID154981756
Molecular FormulaC17H13FN4O3
Molecular Weight340.31 g/mol
Exact Mass340.10
IUPAC Name6-fluoro-13-methyl-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one
SMILESCN1C(=O)c2c[nH]c3ncc(nc23)OC2c3cc(F)ccc3OCC21
InChIInChI=1S/C17H13FN4O3/c1-22-11-7-24-12-3-2-8(18)4-9(12)15(11)25-13-6-20-16-14(21-13)10(5-19-16)17(22)23/h2-6,11,15H,7H2,1H3,(H,19,20)
InChIKeyMUJIXYAJTVQWGS-UHFFFAOYSA-N
XLogP2.06
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-13-methyl-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-13-methyl-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one?
The IUPAC name of 6-fluoro-13-methyl-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one (CID 154981756) is 6-fluoro-13-methyl-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one.
What is the SMILES notation for 6-fluoro-13-methyl-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one?
The canonical SMILES for 6-fluoro-13-methyl-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one is CN1C(=O)c2c[nH]c3ncc(nc23)OC2c3cc(F)ccc3OCC21.
What is the InChIKey of 6-fluoro-13-methyl-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one?
The InChIKey is MUJIXYAJTVQWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3/c1-22-11-7-24-12-3-2-8(18)4-9(12)15(11)25-13-6-20-16-14(21-13)10(5-19-16)17(22)23/h2-6,11,15H,7H2,1H3,(H,19,20).
What are the key properties of 6-fluoro-13-methyl-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one?
6-fluoro-13-methyl-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one has a molecular weight of 340.31 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-13-methyl-2,10-dioxa-13,17,19,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one is sourced from PubChem (CID 154981756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).