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]-2-hydroxyethanone

C21H22FN5O3 — CID 54670532

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]-2-hydroxyethanone
SMILESO=C(CO)N1CCOc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C1
InChIInChI=1S/C21H22FN5O3/c22-15-3-4-18-16(10-15)17-2-1-6-26(17)19-5-7-27-21(24-19)14(11-23-27)12-25(8-9-30-18)20(29)13-28/h3-5,7,10-11,17,28H,1-2,6,8-9,12-13H2/t17-/m1/s1
InChIKeyAYAWQGKTHZKYRO-QGZVFWFLSA-N
MW411.44 g/mol
LogP1.92
Rot. Bonds1

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]-2-hydroxyethanone

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]-2-hydroxyethanone (PubChem CID 54670532) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 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]-2-hydroxyethanone.

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]-2-hydroxyethanone
PubChem CID54670532
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
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]-2-hydroxyethanone
SMILESO=C(CO)N1CCOc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C1
InChIInChI=1S/C21H22FN5O3/c22-15-3-4-18-16(10-15)17-2-1-6-26(17)19-5-7-27-21(24-19)14(11-23-27)12-25(8-9-30-18)20(29)13-28/h3-5,7,10-11,17,28H,1-2,6,8-9,12-13H2/t17-/m1/s1
InChIKeyAYAWQGKTHZKYRO-QGZVFWFLSA-N
XLogP1.92
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-2-hydroxyethanone 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]-2-hydroxyethanone?
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]-2-hydroxyethanone (CID 54670532) 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]-2-hydroxyethanone.
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]-2-hydroxyethanone?
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]-2-hydroxyethanone is O=C(CO)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]-2-hydroxyethanone?
The InChIKey is AYAWQGKTHZKYRO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22FN5O3/c22-15-3-4-18-16(10-15)17-2-1-6-26(17)19-5-7-27-21(24-19)14(11-23-27)12-25(8-9-30-18)20(29)13-28/h3-5,7,10-11,17,28H,1-2,6,8-9,12-13H2/t17-/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]-2-hydroxyethanone?
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]-2-hydroxyethanone has a molecular weight of 411.44 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 7 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]-2-hydroxyethanone is sourced from PubChem (CID 54670532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).