(6S)-4-oxo-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,6-dicarboxylic acid

C17H21NO5 — CID 10805569

IUPAC(6S)-4-oxo-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,6-dicarboxylic acid
SMILESO=C(O)C1Cc2ccccc2CCCCC[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C17H21NO5/c19-15-13(16(20)21)10-12-8-5-4-7-11(12)6-2-1-3-9-14(18-15)17(22)23/h4-5,7-8,13-14H,1-3,6,9-10H2,(H,18,19)(H,20,21)(H,22,23)/t13?,14-/m0/s1
InChIKeyMFULRHIYWVPAIW-KZUDCZAMSA-N
MW319.36 g/mol
LogP1.62
Rot. Bonds2

About (6S)-4-oxo-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,6-dicarboxylic acid

(6S)-4-oxo-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,6-dicarboxylic acid (PubChem CID 10805569) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (6S)-4-oxo-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,6-dicarboxylic acid.

Molecular Properties

Compound Name(6S)-4-oxo-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,6-dicarboxylic acid
PubChem CID10805569
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(6S)-4-oxo-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,6-dicarboxylic acid
SMILESO=C(O)C1Cc2ccccc2CCCCC[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C17H21NO5/c19-15-13(16(20)21)10-12-8-5-4-7-11(12)6-2-1-3-9-14(18-15)17(22)23/h4-5,7-8,13-14H,1-3,6,9-10H2,(H,18,19)(H,20,21)(H,22,23)/t13?,14-/m0/s1
InChIKeyMFULRHIYWVPAIW-KZUDCZAMSA-N
XLogP1.62
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-oxo-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,6-dicarboxylic acid?
The IUPAC name of (6S)-4-oxo-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,6-dicarboxylic acid (CID 10805569) is (6S)-4-oxo-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,6-dicarboxylic acid.
What is the SMILES notation for (6S)-4-oxo-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,6-dicarboxylic acid?
The canonical SMILES for (6S)-4-oxo-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,6-dicarboxylic acid is O=C(O)C1Cc2ccccc2CCCCC[C@@H](C(=O)O)NC1=O.
What is the InChIKey of (6S)-4-oxo-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,6-dicarboxylic acid?
The InChIKey is MFULRHIYWVPAIW-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H21NO5/c19-15-13(16(20)21)10-12-8-5-4-7-11(12)6-2-1-3-9-14(18-15)17(22)23/h4-5,7-8,13-14H,1-3,6,9-10H2,(H,18,19)(H,20,21)(H,22,23)/t13?,14-/m0/s1.
What are the key properties of (6S)-4-oxo-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,6-dicarboxylic acid?
(6S)-4-oxo-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,6-dicarboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.62, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-oxo-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,6-dicarboxylic acid is sourced from PubChem (CID 10805569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).