5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid

C27H22FN3O4 — CID 155317802

IUPAC5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid
SMILESCC(C)c1c2c3cc4[nH]ncc4cc3n1-c1ccc(F)cc1OCCOc1cc(C(=O)O)ccc1-2
InChIInChI=1S/C27H22FN3O4/c1-14(2)26-25-18-5-3-15(27(32)33)10-23(18)34-7-8-35-24-11-17(28)4-6-21(24)31(26)22-9-16-13-29-30-20(16)12-19(22)25/h3-6,9-14H,7-8H2,1-2H3,(H,29,30)(H,32,33)
InChIKeyBEAZPBWOTGTKPX-UHFFFAOYSA-N
MW471.49 g/mol
LogP5.91
Rot. Bonds2

About 5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid

5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid (PubChem CID 155317802) has the molecular formula C27H22FN3O4 and a molecular weight of 471.49 g/mol. Its IUPAC name is 5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid
PubChem CID155317802
Molecular FormulaC27H22FN3O4
Molecular Weight471.49 g/mol
Exact Mass471.16
IUPAC Name5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid
SMILESCC(C)c1c2c3cc4[nH]ncc4cc3n1-c1ccc(F)cc1OCCOc1cc(C(=O)O)ccc1-2
InChIInChI=1S/C27H22FN3O4/c1-14(2)26-25-18-5-3-15(27(32)33)10-23(18)34-7-8-35-24-11-17(28)4-6-21(24)31(26)22-9-16-13-29-30-20(16)12-19(22)25/h3-6,9-14H,7-8H2,1-2H3,(H,29,30)(H,32,33)
InChIKeyBEAZPBWOTGTKPX-UHFFFAOYSA-N
XLogP5.91
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.49
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid?
The IUPAC name of 5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid (CID 155317802) is 5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid.
What is the SMILES notation for 5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid?
The canonical SMILES for 5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid is CC(C)c1c2c3cc4[nH]ncc4cc3n1-c1ccc(F)cc1OCCOc1cc(C(=O)O)ccc1-2.
What is the InChIKey of 5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid?
The InChIKey is BEAZPBWOTGTKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O4/c1-14(2)26-25-18-5-3-15(27(32)33)10-23(18)34-7-8-35-24-11-17(28)4-6-21(24)31(26)22-9-16-13-29-30-20(16)12-19(22)25/h3-6,9-14H,7-8H2,1-2H3,(H,29,30)(H,32,33).
What are the key properties of 5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid?
5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid has a molecular weight of 471.49 g/mol, XLogP of 5.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid is sourced from PubChem (CID 155317802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).