(15S)-10-[6-(3-ethoxy-3-oxopropyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid

C28H26FN5O6 — CID 155286191

About (15S)-10-[6-(3-ethoxy-3-oxopropyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid

(15S)-10-[6-(3-ethoxy-3-oxopropyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid (PubChem CID 155286191) has the molecular formula C28H26FN5O6 and a molecular weight of 547.54 g/mol. Its IUPAC name is (15S)-10-[6-(3-ethoxy-3-oxopropyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid.

Molecular Properties

• Compound Name: (15S)-10-[6-(3-ethoxy-3-oxopropyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid
• PubChem CID: 155286191
• Molecular Formula: C28H26FN5O6
• Molecular Weight: 547.54 g/mol
• Exact Mass: 547.19
• IUPAC Name: (15S)-10-[6-(3-ethoxy-3-oxopropyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid
• SMILES: CCOC(=O)CCc1ccc(-c2cc3c(n4cnnc24)N(C(=O)O)Cc2c(F)ccc4c2[C@@H](CO4)CO3)c(C)n1
• InChI: InChI=1S/C28H26FN5O6/c1-3-38-24(35)9-5-17-4-6-18(15(2)31-17)19-10-23-27(34-14-30-32-26(19)34)33(28(36)37)11-20-21(29)7-8-22-25(20)16(12-39-22)13-40-23/h4,6-8,10,14,16H,3,5,9,11-13H2,1-2H3,(H,36,37)/t16-/m0/s1
• InChIKey: IYRNUSIJVIFOOR-INIZCTEOSA-N
• XLogP: 4.29
• TPSA: 128.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.54
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (15S)-10-[6-(3-ethoxy-3-oxopropyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid?

The IUPAC name of (15S)-10-[6-(3-ethoxy-3-oxopropyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid (CID 155286191) is (15S)-10-[6-(3-ethoxy-3-oxopropyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid.

What is the SMILES notation for (15S)-10-[6-(3-ethoxy-3-oxopropyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid?

The canonical SMILES for (15S)-10-[6-(3-ethoxy-3-oxopropyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid is CCOC(=O)CCc1ccc(-c2cc3c(n4cnnc24)N(C(=O)O)Cc2c(F)ccc4c2[C@@H](CO4)CO3)c(C)n1.

What is the InChIKey of (15S)-10-[6-(3-ethoxy-3-oxopropyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid?

The InChIKey is IYRNUSIJVIFOOR-INIZCTEOSA-N. The full InChI is InChI=1S/C28H26FN5O6/c1-3-38-24(35)9-5-17-4-6-18(15(2)31-17)19-10-23-27(34-14-30-32-26(19)34)33(28(36)37)11-20-21(29)7-8-22-25(20)16(12-39-22)13-40-23/h4,6-8,10,14,16H,3,5,9,11-13H2,1-2H3,(H,36,37)/t16-/m0/s1.

What are the key properties of (15S)-10-[6-(3-ethoxy-3-oxopropyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid?

(15S)-10-[6-(3-ethoxy-3-oxopropyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid has a molecular weight of 547.54 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (15S)-10-[6-(3-ethoxy-3-oxopropyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid is sourced from PubChem (CID 155286191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).