(13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid

C18H23N3O6 — CID 133076474

IUPAC(13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid
SMILESCN1CC(=O)NCCCOc2ccccc2C(=O)N[C@H](C(=O)O)CCC1=O
InChIInChI=1S/C18H23N3O6/c1-21-11-15(22)19-9-4-10-27-14-6-3-2-5-12(14)17(24)20-13(18(25)26)7-8-16(21)23/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,22)(H,20,24)(H,25,26)/t13-/m0/s1
InChIKeyWERLVPBZVHRAQX-ZDUSSCGKSA-N
MW377.40 g/mol
LogP0.01
Rot. Bonds1

About (13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid

(13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid (PubChem CID 133076474) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is (13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid.

Molecular Properties

Compound Name(13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid
PubChem CID133076474
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name(13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid
SMILESCN1CC(=O)NCCCOc2ccccc2C(=O)N[C@H](C(=O)O)CCC1=O
InChIInChI=1S/C18H23N3O6/c1-21-11-15(22)19-9-4-10-27-14-6-3-2-5-12(14)17(24)20-13(18(25)26)7-8-16(21)23/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,22)(H,20,24)(H,25,26)/t13-/m0/s1
InChIKeyWERLVPBZVHRAQX-ZDUSSCGKSA-N
XLogP0.01
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid?
The IUPAC name of (13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid (CID 133076474) is (13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid.
What is the SMILES notation for (13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid?
The canonical SMILES for (13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid is CN1CC(=O)NCCCOc2ccccc2C(=O)N[C@H](C(=O)O)CCC1=O.
What is the InChIKey of (13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid?
The InChIKey is WERLVPBZVHRAQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-21-11-15(22)19-9-4-10-27-14-6-3-2-5-12(14)17(24)20-13(18(25)26)7-8-16(21)23/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,22)(H,20,24)(H,25,26)/t13-/m0/s1.
What are the key properties of (13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid?
(13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 0.01, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid is sourced from PubChem (CID 133076474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).