(6S)-17-fluoro-6-methyl-14-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-14-azahexacyclo[10.8.2.02,4.05,11.015,22.018,21]docosa-4,8,10,12,15,17,19,21-octaene-13-carboxylic acid

C34H27FN2O3 — CID 153179868

About (6S)-17-fluoro-6-methyl-14-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-14-azahexacyclo[10.8.2.02,4.05,11.015,22.018,21]docosa-4,8,10,12,15,17,19,21-octaene-13-carboxylic acid

(6S)-17-fluoro-6-methyl-14-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-14-azahexacyclo[10.8.2.02,4.05,11.015,22.018,21]docosa-4,8,10,12,15,17,19,21-octaene-13-carboxylic acid (PubChem CID 153179868) has the molecular formula C34H27FN2O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is (6S)-17-fluoro-6-methyl-14-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-14-azahexacyclo[10.8.2.02,4.05,11.015,22.018,21]docosa-4,8,10,12,15,17,19,21-octaene-13-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-17-fluoro-6-methyl-14-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-14-azahexacyclo[10.8.2.02,4.05,11.015,22.018,21]docosa-4,8,10,12,15,17,19,21-octaene-13-carboxylic acid
• PubChem CID: 153179868
• Molecular Formula: C34H27FN2O3
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.20
• IUPAC Name: (6S)-17-fluoro-6-methyl-14-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-14-azahexacyclo[10.8.2.02,4.05,11.015,22.018,21]docosa-4,8,10,12,15,17,19,21-octaene-13-carboxylic acid
• SMILES: Cc1ccc2[nH]c(=O)c(Cn3c(C(=O)O)c4c5c6c(c(F)cc53)C=CC6C3CC3=C3C4=CC=CC[C@@H]3C)cc2c1
• InChI: InChI=1S/C34H27FN2O3/c1-16-7-10-26-18(11-16)12-19(33(38)36-26)15-37-27-14-25(35)21-9-8-20-23-13-24(23)28-17(2)5-3-4-6-22(28)30(31(27)29(20)21)32(37)34(39)40/h3-4,6-12,14,17,20,23H,5,13,15H2,1-2H3,(H,36,38)(H,39,40)/t17-,20?,23?/m0/s1
• InChIKey: WFYJWGYCBGYOIB-JVPSVYLMSA-N
• XLogP: 7.10
• TPSA: 75.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6S)-17-fluoro-6-methyl-14-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-14-azahexacyclo[10.8.2.02,4.05,11.015,22.018,21]docosa-4,8,10,12,15,17,19,21-octaene-13-carboxylic acid?

The IUPAC name of (6S)-17-fluoro-6-methyl-14-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-14-azahexacyclo[10.8.2.02,4.05,11.015,22.018,21]docosa-4,8,10,12,15,17,19,21-octaene-13-carboxylic acid (CID 153179868) is (6S)-17-fluoro-6-methyl-14-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-14-azahexacyclo[10.8.2.02,4.05,11.015,22.018,21]docosa-4,8,10,12,15,17,19,21-octaene-13-carboxylic acid.

What is the SMILES notation for (6S)-17-fluoro-6-methyl-14-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-14-azahexacyclo[10.8.2.02,4.05,11.015,22.018,21]docosa-4,8,10,12,15,17,19,21-octaene-13-carboxylic acid?

The canonical SMILES for (6S)-17-fluoro-6-methyl-14-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-14-azahexacyclo[10.8.2.02,4.05,11.015,22.018,21]docosa-4,8,10,12,15,17,19,21-octaene-13-carboxylic acid is Cc1ccc2[nH]c(=O)c(Cn3c(C(=O)O)c4c5c6c(c(F)cc53)C=CC6C3CC3=C3C4=CC=CC[C@@H]3C)cc2c1.

What is the InChIKey of (6S)-17-fluoro-6-methyl-14-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-14-azahexacyclo[10.8.2.02,4.05,11.015,22.018,21]docosa-4,8,10,12,15,17,19,21-octaene-13-carboxylic acid?

The InChIKey is WFYJWGYCBGYOIB-JVPSVYLMSA-N. The full InChI is InChI=1S/C34H27FN2O3/c1-16-7-10-26-18(11-16)12-19(33(38)36-26)15-37-27-14-25(35)21-9-8-20-23-13-24(23)28-17(2)5-3-4-6-22(28)30(31(27)29(20)21)32(37)34(39)40/h3-4,6-12,14,17,20,23H,5,13,15H2,1-2H3,(H,36,38)(H,39,40)/t17-,20?,23?/m0/s1.

What are the key properties of (6S)-17-fluoro-6-methyl-14-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-14-azahexacyclo[10.8.2.02,4.05,11.015,22.018,21]docosa-4,8,10,12,15,17,19,21-octaene-13-carboxylic acid?

(6S)-17-fluoro-6-methyl-14-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-14-azahexacyclo[10.8.2.02,4.05,11.015,22.018,21]docosa-4,8,10,12,15,17,19,21-octaene-13-carboxylic acid has a molecular weight of 530.60 g/mol, XLogP of 7.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-17-fluoro-6-methyl-14-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-14-azahexacyclo[10.8.2.02,4.05,11.015,22.018,21]docosa-4,8,10,12,15,17,19,21-octaene-13-carboxylic acid is sourced from PubChem (CID 153179868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).