1-[(6R)-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-yl]ethanone

C21H22FN5O2 — CID 54670257

IUPAC1-[(6R)-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-yl]ethanone
SMILESCC(=O)N1CCOc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C1
InChIInChI=1S/C21H22FN5O2/c1-14(28)25-9-10-29-19-5-4-16(22)11-17(19)18-3-2-7-26(18)20-6-8-27-21(24-20)15(13-25)12-23-27/h4-6,8,11-12,18H,2-3,7,9-10,13H2,1H3/t18-/m1/s1
InChIKeyPBZAJAZDOFEDDH-GOSISDBHSA-N
MW395.44 g/mol
LogP2.95
Rot. Bonds

About 1-[(6R)-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-yl]ethanone

1-[(6R)-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-yl]ethanone (PubChem CID 54670257) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 1-[(6R)-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-yl]ethanone
PubChem CID54670257
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name1-[(6R)-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-yl]ethanone
SMILESCC(=O)N1CCOc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C1
InChIInChI=1S/C21H22FN5O2/c1-14(28)25-9-10-29-19-5-4-16(22)11-17(19)18-3-2-7-26(18)20-6-8-27-21(24-20)15(13-25)12-23-27/h4-6,8,11-12,18H,2-3,7,9-10,13H2,1H3/t18-/m1/s1
InChIKeyPBZAJAZDOFEDDH-GOSISDBHSA-N
XLogP2.95
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(6R)-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-yl]ethanone?
The IUPAC name of 1-[(6R)-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-yl]ethanone (CID 54670257) is 1-[(6R)-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-yl]ethanone.
What is the SMILES notation for 1-[(6R)-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-yl]ethanone?
The canonical SMILES for 1-[(6R)-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-yl]ethanone is CC(=O)N1CCOc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C1.
What is the InChIKey of 1-[(6R)-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-yl]ethanone?
The InChIKey is PBZAJAZDOFEDDH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-14(28)25-9-10-29-19-5-4-16(22)11-17(19)18-3-2-7-26(18)20-6-8-27-21(24-20)15(13-25)12-23-27/h4-6,8,11-12,18H,2-3,7,9-10,13H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(6R)-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-yl]ethanone?
1-[(6R)-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-yl]ethanone has a molecular weight of 395.44 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-yl]ethanone is sourced from PubChem (CID 54670257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).