(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylic acid

C26H24FN3O5 — CID 70935286

IUPAC(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylic acid
SMILESCC1Cc2ccc3c(c2)[C@@]2(c4cc(F)ccc4N[C@@H]2O3)c2oc(nc2C(=O)O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C26H24FN3O5/c1-11(2)19-23-30-20(24(32)33)21(35-23)26-15-10-14(27)5-6-17(15)28-25(26)34-18-7-4-13(9-16(18)26)8-12(3)22(31)29-19/h4-7,9-12,19,25,28H,8H2,1-3H3,(H,29,31)(H,32,33)/t12?,19-,25+,26-/m0/s1
InChIKeyZPRKAHZKNFBOMB-QEIRSLJUSA-N
MW477.49 g/mol
LogP4.00
Rot. Bonds2

About (1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylic acid

(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylic acid (PubChem CID 70935286) has the molecular formula C26H24FN3O5 and a molecular weight of 477.49 g/mol. Its IUPAC name is (1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylic acid.

Molecular Properties

Compound Name(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylic acid
PubChem CID70935286
Molecular FormulaC26H24FN3O5
Molecular Weight477.49 g/mol
Exact Mass477.17
IUPAC Name(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylic acid
SMILESCC1Cc2ccc3c(c2)[C@@]2(c4cc(F)ccc4N[C@@H]2O3)c2oc(nc2C(=O)O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C26H24FN3O5/c1-11(2)19-23-30-20(24(32)33)21(35-23)26-15-10-14(27)5-6-17(15)28-25(26)34-18-7-4-13(9-16(18)26)8-12(3)22(31)29-19/h4-7,9-12,19,25,28H,8H2,1-3H3,(H,29,31)(H,32,33)/t12?,19-,25+,26-/m0/s1
InChIKeyZPRKAHZKNFBOMB-QEIRSLJUSA-N
XLogP4.00
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylic acid?
The IUPAC name of (1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylic acid (CID 70935286) is (1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylic acid.
What is the SMILES notation for (1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylic acid?
The canonical SMILES for (1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylic acid is CC1Cc2ccc3c(c2)[C@@]2(c4cc(F)ccc4N[C@@H]2O3)c2oc(nc2C(=O)O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylic acid?
The InChIKey is ZPRKAHZKNFBOMB-QEIRSLJUSA-N. The full InChI is InChI=1S/C26H24FN3O5/c1-11(2)19-23-30-20(24(32)33)21(35-23)26-15-10-14(27)5-6-17(15)28-25(26)34-18-7-4-13(9-16(18)26)8-12(3)22(31)29-19/h4-7,9-12,19,25,28H,8H2,1-3H3,(H,29,31)(H,32,33)/t12?,19-,25+,26-/m0/s1.
What are the key properties of (1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylic acid?
(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylic acid has a molecular weight of 477.49 g/mol, XLogP of 4.00, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carboxylic acid is sourced from PubChem (CID 70935286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).