(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-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

C27H26FN3O5 — CID 70935296

IUPAC(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-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
SMILESC[C@H]1Cc2ccc3c(c2)[C@@]2(c4cc(F)ccc4N[C@@H]2O3)c2oc(nc2C(=O)O)[C@H](C(C)(C)C)NC1=O
InChIInChI=1S/C27H26FN3O5/c1-12-9-13-5-8-18-16(10-13)27(15-11-14(28)6-7-17(15)29-25(27)35-18)21-19(24(33)34)30-23(36-21)20(26(2,3)4)31-22(12)32/h5-8,10-12,20,25,29H,9H2,1-4H3,(H,31,32)(H,33,34)/t12-,20+,25+,27-/m0/s1
InChIKeyYFTFGIPGMUTIMN-BPRACMHHSA-N
MW491.52 g/mol
LogP4.39
Rot. Bonds1

About (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-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,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-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 70935296) has the molecular formula C27H26FN3O5 and a molecular weight of 491.52 g/mol. Its IUPAC name is (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-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,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-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 CID70935296
Molecular FormulaC27H26FN3O5
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC Name(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-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
SMILESC[C@H]1Cc2ccc3c(c2)[C@@]2(c4cc(F)ccc4N[C@@H]2O3)c2oc(nc2C(=O)O)[C@H](C(C)(C)C)NC1=O
InChIInChI=1S/C27H26FN3O5/c1-12-9-13-5-8-18-16(10-13)27(15-11-14(28)6-7-17(15)29-25(27)35-18)21-19(24(33)34)30-23(36-21)20(26(2,3)4)31-22(12)32/h5-8,10-12,20,25,29H,9H2,1-4H3,(H,31,32)(H,33,34)/t12-,20+,25+,27-/m0/s1
InChIKeyYFTFGIPGMUTIMN-BPRACMHHSA-N
XLogP4.39
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-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,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-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,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-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 70935296) is (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-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,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-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,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-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 C[C@H]1Cc2ccc3c(c2)[C@@]2(c4cc(F)ccc4N[C@@H]2O3)c2oc(nc2C(=O)O)[C@H](C(C)(C)C)NC1=O.
What is the InChIKey of (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-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 YFTFGIPGMUTIMN-BPRACMHHSA-N. The full InChI is InChI=1S/C27H26FN3O5/c1-12-9-13-5-8-18-16(10-13)27(15-11-14(28)6-7-17(15)29-25(27)35-18)21-19(24(33)34)30-23(36-21)20(26(2,3)4)31-22(12)32/h5-8,10-12,20,25,29H,9H2,1-4H3,(H,31,32)(H,33,34)/t12-,20+,25+,27-/m0/s1.
What are the key properties of (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-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,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-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 491.52 g/mol, XLogP of 4.39, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-methyl-17-oxo-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 70935296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).