1-(6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl)ethanone

C19H20FN5O2 — CID 166627641

IUPAC1-(6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl)ethanone
SMILESCC(=O)N1CCOc2ccc(F)cc2CN(C)c2ccn3ncc(c3n2)C1
InChIInChI=1S/C19H20FN5O2/c1-13(26)24-7-8-27-17-4-3-16(20)9-14(17)11-23(2)18-5-6-25-19(22-18)15(12-24)10-21-25/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyBYMGSSSSKKKCAW-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.25
Rot. Bonds

About 1-(6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl)ethanone

1-(6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl)ethanone (PubChem CID 166627641) has the molecular formula C19H20FN5O2 and a molecular weight of 369.40 g/mol. Its IUPAC name is 1-(6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl)ethanone.

Molecular Properties

Compound Name1-(6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl)ethanone
PubChem CID166627641
Molecular FormulaC19H20FN5O2
Molecular Weight369.40 g/mol
Exact Mass369.16
IUPAC Name1-(6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl)ethanone
SMILESCC(=O)N1CCOc2ccc(F)cc2CN(C)c2ccn3ncc(c3n2)C1
InChIInChI=1S/C19H20FN5O2/c1-13(26)24-7-8-27-17-4-3-16(20)9-14(17)11-23(2)18-5-6-25-19(22-18)15(12-24)10-21-25/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyBYMGSSSSKKKCAW-UHFFFAOYSA-N
XLogP2.25
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl)ethanone?
The IUPAC name of 1-(6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl)ethanone (CID 166627641) is 1-(6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl)ethanone.
What is the SMILES notation for 1-(6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl)ethanone?
The canonical SMILES for 1-(6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl)ethanone is CC(=O)N1CCOc2ccc(F)cc2CN(C)c2ccn3ncc(c3n2)C1.
What is the InChIKey of 1-(6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl)ethanone?
The InChIKey is BYMGSSSSKKKCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2/c1-13(26)24-7-8-27-17-4-3-16(20)9-14(17)11-23(2)18-5-6-25-19(22-18)15(12-24)10-21-25/h3-6,9-10H,7-8,11-12H2,1-2H3.
What are the key properties of 1-(6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl)ethanone?
1-(6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl)ethanone has a molecular weight of 369.40 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl)ethanone is sourced from PubChem (CID 166627641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).