(8S,11S,14S)-14-amino-11-(3-aminopropyl)-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid

C23H27FN4O5 — CID 58868819

IUPAC(8S,11S,14S)-14-amino-11-(3-aminopropyl)-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid
SMILESNCCC[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(F)c(c2)C[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C23H27FN4O5/c24-16-5-3-12-8-14(16)11-19(23(32)33)28-22(31)18(2-1-7-25)27-21(30)17(26)10-15-9-13(12)4-6-20(15)29/h3-6,8-9,17-19,29H,1-2,7,10-11,25-26H2,(H,27,30)(H,28,31)(H,32,33)/t17-,18-,19-/m0/s1
InChIKeyZCDLXBMCZATXFS-FHWLQOOXSA-N
MW458.49 g/mol
LogP0.42
Rot. Bonds4

About (8S,11S,14S)-14-amino-11-(3-aminopropyl)-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid

(8S,11S,14S)-14-amino-11-(3-aminopropyl)-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid (PubChem CID 58868819) has the molecular formula C23H27FN4O5 and a molecular weight of 458.49 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-11-(3-aminopropyl)-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid.

Molecular Properties

Compound Name(8S,11S,14S)-14-amino-11-(3-aminopropyl)-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid
PubChem CID58868819
Molecular FormulaC23H27FN4O5
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name(8S,11S,14S)-14-amino-11-(3-aminopropyl)-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid
SMILESNCCC[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(F)c(c2)C[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C23H27FN4O5/c24-16-5-3-12-8-14(16)11-19(23(32)33)28-22(31)18(2-1-7-25)27-21(30)17(26)10-15-9-13(12)4-6-20(15)29/h3-6,8-9,17-19,29H,1-2,7,10-11,25-26H2,(H,27,30)(H,28,31)(H,32,33)/t17-,18-,19-/m0/s1
InChIKeyZCDLXBMCZATXFS-FHWLQOOXSA-N
XLogP0.42
TPSA167.77 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 50.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (8S,11S,14S)-14-amino-11-(3-aminopropyl)-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-amino-11-(3-aminopropyl)-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid?
The IUPAC name of (8S,11S,14S)-14-amino-11-(3-aminopropyl)-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid (CID 58868819) is (8S,11S,14S)-14-amino-11-(3-aminopropyl)-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid.
What is the SMILES notation for (8S,11S,14S)-14-amino-11-(3-aminopropyl)-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid?
The canonical SMILES for (8S,11S,14S)-14-amino-11-(3-aminopropyl)-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid is NCCC[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(F)c(c2)C[C@@H](C(=O)O)NC1=O.
What is the InChIKey of (8S,11S,14S)-14-amino-11-(3-aminopropyl)-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid?
The InChIKey is ZCDLXBMCZATXFS-FHWLQOOXSA-N. The full InChI is InChI=1S/C23H27FN4O5/c24-16-5-3-12-8-14(16)11-19(23(32)33)28-22(31)18(2-1-7-25)27-21(30)17(26)10-15-9-13(12)4-6-20(15)29/h3-6,8-9,17-19,29H,1-2,7,10-11,25-26H2,(H,27,30)(H,28,31)(H,32,33)/t17-,18-,19-/m0/s1.
What are the key properties of (8S,11S,14S)-14-amino-11-(3-aminopropyl)-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid?
(8S,11S,14S)-14-amino-11-(3-aminopropyl)-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid has a molecular weight of 458.49 g/mol, XLogP of 0.42, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-14-amino-11-(3-aminopropyl)-5-fluoro-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid is sourced from PubChem (CID 58868819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).