1-[(11S)-6-fluoro-2,11-dimethyl-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

C20H22FN5O2 — CID 166633052

IUPAC1-[(11S)-6-fluoro-2,11-dimethyl-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)N1Cc2cnn3ccc(nc23)N(C)Cc2cc(F)ccc2O[C@@H](C)C1
InChIInChI=1S/C20H22FN5O2/c1-13-10-25(14(2)27)12-16-9-22-26-7-6-19(23-20(16)26)24(3)11-15-8-17(21)4-5-18(15)28-13/h4-9,13H,10-12H2,1-3H3/t13-/m0/s1
InChIKeyYWMWZKGIQDUXIF-ZDUSSCGKSA-N
MW383.43 g/mol
LogP2.63
Rot. Bonds

About 1-[(11S)-6-fluoro-2,11-dimethyl-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-[(11S)-6-fluoro-2,11-dimethyl-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 166633052) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-[(11S)-6-fluoro-2,11-dimethyl-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-[(11S)-6-fluoro-2,11-dimethyl-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 CID166633052
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name1-[(11S)-6-fluoro-2,11-dimethyl-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)N1Cc2cnn3ccc(nc23)N(C)Cc2cc(F)ccc2O[C@@H](C)C1
InChIInChI=1S/C20H22FN5O2/c1-13-10-25(14(2)27)12-16-9-22-26-7-6-19(23-20(16)26)24(3)11-15-8-17(21)4-5-18(15)28-13/h4-9,13H,10-12H2,1-3H3/t13-/m0/s1
InChIKeyYWMWZKGIQDUXIF-ZDUSSCGKSA-N
XLogP2.63
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(11S)-6-fluoro-2,11-dimethyl-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-[(11S)-6-fluoro-2,11-dimethyl-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-[(11S)-6-fluoro-2,11-dimethyl-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 166633052) is 1-[(11S)-6-fluoro-2,11-dimethyl-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-[(11S)-6-fluoro-2,11-dimethyl-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-[(11S)-6-fluoro-2,11-dimethyl-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)N1Cc2cnn3ccc(nc23)N(C)Cc2cc(F)ccc2O[C@@H](C)C1.
What is the InChIKey of 1-[(11S)-6-fluoro-2,11-dimethyl-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 YWMWZKGIQDUXIF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-13-10-25(14(2)27)12-16-9-22-26-7-6-19(23-20(16)26)24(3)11-15-8-17(21)4-5-18(15)28-13/h4-9,13H,10-12H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[(11S)-6-fluoro-2,11-dimethyl-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-[(11S)-6-fluoro-2,11-dimethyl-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 383.43 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11S)-6-fluoro-2,11-dimethyl-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 166633052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).