(6R)-9-fluoro-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene-19-carboxylic acid

C22H21FN4O3 — CID 146212744

IUPAC(6R)-9-fluoro-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene-19-carboxylic acid
SMILESO=C(O)c1cnc2ccc3nc2c1NCCCOc1ccc(F)cc1[C@H]1CCCN31
InChIInChI=1S/C22H21FN4O3/c23-13-4-6-18-14(11-13)17-3-1-9-27(17)19-7-5-16-21(26-19)20(24-8-2-10-30-18)15(12-25-16)22(28)29/h4-7,11-12,17,24H,1-3,8-10H2,(H,28,29)/t17-/m1/s1
InChIKeyOCNOZKOFFWHXAF-QGZVFWFLSA-N
MW408.43 g/mol
LogP4.00
Rot. Bonds1

About (6R)-9-fluoro-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene-19-carboxylic acid

(6R)-9-fluoro-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene-19-carboxylic acid (PubChem CID 146212744) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is (6R)-9-fluoro-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene-19-carboxylic acid.

Molecular Properties

Compound Name(6R)-9-fluoro-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene-19-carboxylic acid
PubChem CID146212744
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name(6R)-9-fluoro-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene-19-carboxylic acid
SMILESO=C(O)c1cnc2ccc3nc2c1NCCCOc1ccc(F)cc1[C@H]1CCCN31
InChIInChI=1S/C22H21FN4O3/c23-13-4-6-18-14(11-13)17-3-1-9-27(17)19-7-5-16-21(26-19)20(24-8-2-10-30-18)15(12-25-16)22(28)29/h4-7,11-12,17,24H,1-3,8-10H2,(H,28,29)/t17-/m1/s1
InChIKeyOCNOZKOFFWHXAF-QGZVFWFLSA-N
XLogP4.00
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R)-9-fluoro-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene-19-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-9-fluoro-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene-19-carboxylic acid?
The IUPAC name of (6R)-9-fluoro-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene-19-carboxylic acid (CID 146212744) is (6R)-9-fluoro-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene-19-carboxylic acid.
What is the SMILES notation for (6R)-9-fluoro-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene-19-carboxylic acid?
The canonical SMILES for (6R)-9-fluoro-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene-19-carboxylic acid is O=C(O)c1cnc2ccc3nc2c1NCCCOc1ccc(F)cc1[C@H]1CCCN31.
What is the InChIKey of (6R)-9-fluoro-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene-19-carboxylic acid?
The InChIKey is OCNOZKOFFWHXAF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21FN4O3/c23-13-4-6-18-14(11-13)17-3-1-9-27(17)19-7-5-16-21(26-19)20(24-8-2-10-30-18)15(12-25-16)22(28)29/h4-7,11-12,17,24H,1-3,8-10H2,(H,28,29)/t17-/m1/s1.
What are the key properties of (6R)-9-fluoro-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene-19-carboxylic acid?
(6R)-9-fluoro-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene-19-carboxylic acid has a molecular weight of 408.43 g/mol, XLogP of 4.00, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-9-fluoro-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene-19-carboxylic acid is sourced from PubChem (CID 146212744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).