(11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-11-carbaldehyde

C16H19NO4 — CID 155649084

IUPAC(11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-11-carbaldehyde
SMILESO=C[C@@H]1CC=CCOCCOCc2ccccc2C(=O)N1
InChIInChI=1S/C16H19NO4/c18-11-14-6-3-4-8-20-9-10-21-12-13-5-1-2-7-15(13)16(19)17-14/h1-5,7,11,14H,6,8-10,12H2,(H,17,19)/t14-/m0/s1
InChIKeyGTYDJKKUXUAYLV-AWEZNQCLSA-N
MW289.33 g/mol
LogP1.48
Rot. Bonds1

About (11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-11-carbaldehyde

(11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-11-carbaldehyde (PubChem CID 155649084) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-11-carbaldehyde.

Molecular Properties

Compound Name(11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-11-carbaldehyde
PubChem CID155649084
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-11-carbaldehyde
SMILESO=C[C@@H]1CC=CCOCCOCc2ccccc2C(=O)N1
InChIInChI=1S/C16H19NO4/c18-11-14-6-3-4-8-20-9-10-21-12-13-5-1-2-7-15(13)16(19)17-14/h1-5,7,11,14H,6,8-10,12H2,(H,17,19)/t14-/m0/s1
InChIKeyGTYDJKKUXUAYLV-AWEZNQCLSA-N
XLogP1.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

12-oxo-3-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-10-carbaldehyde
CID 145437466
N-cyclopropyl-2-oxo-2-[(8E)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide
CID 145438051
(9S)-11-oxo-2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carbaldehyde
CID 159631954
ethyl 3-[[2-hydroxy-2-[(8Z,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetyl]amino]propanoate
CID 155409204
2-cyclobutylidene-N-cyclopropyl-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide
CID 145437917
N-[2-(4-chlorophenyl)ethyl]-2-hydroxy-2-[(8E,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide
CID 155409934
(6Z,12Z)-7-ethenyl-8-oxo-6-[(Z)-prop-1-enyl]-1,4-dioxa-9-azacyclotetradeca-6,12-diene-10-carbaldehyde
CID 145437511
N-[2-(4-chlorophenyl)ethyl]-2-oxo-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide
CID 145437948
(10S,12E)-8-oxo-16-oxa-9,20,21-triazatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,12,17(21),18-heptaene-10-carbaldehyde
CID 155409419
methyl 2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetate
CID 145437829
(4R)-4-benzyl-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one
CID 97102711
N-benzyl-2-oxo-2-[(11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl]acetamide
CID 155409492

Frequently Asked Questions

What is the IUPAC name of (11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-11-carbaldehyde?
The IUPAC name of (11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-11-carbaldehyde (CID 155649084) is (11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-11-carbaldehyde.
What is the SMILES notation for (11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-11-carbaldehyde?
The canonical SMILES for (11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-11-carbaldehyde is O=C[C@@H]1CC=CCOCCOCc2ccccc2C(=O)N1.
What is the InChIKey of (11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-11-carbaldehyde?
The InChIKey is GTYDJKKUXUAYLV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19NO4/c18-11-14-6-3-4-8-20-9-10-21-12-13-5-1-2-7-15(13)16(19)17-14/h1-5,7,11,14H,6,8-10,12H2,(H,17,19)/t14-/m0/s1.
What are the key properties of (11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-11-carbaldehyde?
(11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-11-carbaldehyde has a molecular weight of 289.33 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-11-carbaldehyde is sourced from PubChem (CID 155649084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).