7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxylic acid

C16H21NO3 — CID 54582069

IUPAC7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxylic acid
SMILESO=C(O)C1CCCc2ccccc2CCCCNC1=O
InChIInChI=1S/C16H21NO3/c18-15-14(16(19)20)10-5-9-13-7-2-1-6-12(13)8-3-4-11-17-15/h1-2,6-7,14H,3-5,8-11H2,(H,17,18)(H,19,20)
InChIKeyMQFAVUAJOMDLNE-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.16
Rot. Bonds1

About 7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxylic acid

7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxylic acid (PubChem CID 54582069) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxylic acid.

Molecular Properties

Compound Name7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxylic acid
PubChem CID54582069
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxylic acid
SMILESO=C(O)C1CCCc2ccccc2CCCCNC1=O
InChIInChI=1S/C16H21NO3/c18-15-14(16(19)20)10-5-9-13-7-2-1-6-12(13)8-3-4-11-17-15/h1-2,6-7,14H,3-5,8-11H2,(H,17,18)(H,19,20)
InChIKeyMQFAVUAJOMDLNE-UHFFFAOYSA-N
XLogP2.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 569544
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CID 10805569
carbonic acid;1,2,3,4-tetrahydronaphthalene
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(3R)-N-[(E)-benzylideneamino]-2-oxopiperidine-3-carboxamide
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(3S,6R)-5-oxo-6-(sulfanylmethyl)-4-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3-carboxylic acid
CID 10519819
2,3,4,5-tetrahydro-1H-1-benzazepine-2-carboxylic acid
CID 75355585
3-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-2-one
CID 131702103
trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone
CID 177459513
formamide;(3R)-2-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 175132511
N-[(3S)-2-oxoazepan-3-yl]-1-phenylcyclobutane-1-carboxamide
CID 94660208
2,3,4,5-tetrahydro-1H-1-benzazepine
CID 576503

Frequently Asked Questions

What is the IUPAC name of 7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxylic acid?
The IUPAC name of 7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxylic acid (CID 54582069) is 7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxylic acid.
What is the SMILES notation for 7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxylic acid?
The canonical SMILES for 7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxylic acid is O=C(O)C1CCCc2ccccc2CCCCNC1=O.
What is the InChIKey of 7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxylic acid?
The InChIKey is MQFAVUAJOMDLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-15-14(16(19)20)10-5-9-13-7-2-1-6-12(13)8-3-4-11-17-15/h1-2,6-7,14H,3-5,8-11H2,(H,17,18)(H,19,20).
What are the key properties of 7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxylic acid?
7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carboxylic acid is sourced from PubChem (CID 54582069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).