(9S)-11-oxo-2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carbaldehyde

C15H17NO3 — CID 159631954

IUPAC(9S)-11-oxo-2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carbaldehyde
SMILESO=C[C@@H]1CC=CCCCOc2ccccc2C(=O)N1
InChIInChI=1S/C15H17NO3/c17-11-12-7-3-1-2-6-10-19-14-9-5-4-8-13(14)15(18)16-12/h1,3-5,8-9,11-12H,2,6-7,10H2,(H,16,18)/t12-/m0/s1
InChIKeyNLLTVFPTWOHDKN-LBPRGKRZSA-N
MW259.31 g/mol
LogP2.10
Rot. Bonds1

About (9S)-11-oxo-2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carbaldehyde

(9S)-11-oxo-2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carbaldehyde (PubChem CID 159631954) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (9S)-11-oxo-2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carbaldehyde.

Molecular Properties

Compound Name(9S)-11-oxo-2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carbaldehyde
PubChem CID159631954
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(9S)-11-oxo-2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carbaldehyde
SMILESO=C[C@@H]1CC=CCCCOc2ccccc2C(=O)N1
InChIInChI=1S/C15H17NO3/c17-11-12-7-3-1-2-6-10-19-14-9-5-4-8-13(14)15(18)16-12/h1,3-5,8-9,11-12H,2,6-7,10H2,(H,16,18)/t12-/m0/s1
InChIKeyNLLTVFPTWOHDKN-LBPRGKRZSA-N
XLogP2.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (9S)-11-oxo-2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-11-carbaldehyde
CID 155649084
(6E)-9-phenyl-2,10-dioxa-11-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-12-one
CID 177392467
12-oxo-3-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-10-carbaldehyde
CID 145437466
(1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
CID 155902604
(5E)-3,10-dioxabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-2,11-dione
CID 12031229
4-[(1S,2S)-2-hydroxycyclopentyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 102735274
2,7,16,21-tetraoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene-8,15-dione
CID 102529624
(1S,13E,16S)-17-(2-methoxypyridine-3-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
CID 133072558
2-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
CID 72551303
(1S,13E,16S)-17-(2-methyl-1,3-thiazole-4-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
CID 110063279
(1S,13E,16S)-17-[2-(2-oxopyrimidin-1-yl)acetyl]-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
CID 133072577

Frequently Asked Questions

What is the IUPAC name of (9S)-11-oxo-2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carbaldehyde?
The IUPAC name of (9S)-11-oxo-2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carbaldehyde (CID 159631954) is (9S)-11-oxo-2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carbaldehyde.
What is the SMILES notation for (9S)-11-oxo-2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carbaldehyde?
The canonical SMILES for (9S)-11-oxo-2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carbaldehyde is O=C[C@@H]1CC=CCCCOc2ccccc2C(=O)N1.
What is the InChIKey of (9S)-11-oxo-2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carbaldehyde?
The InChIKey is NLLTVFPTWOHDKN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17NO3/c17-11-12-7-3-1-2-6-10-19-14-9-5-4-8-13(14)15(18)16-12/h1,3-5,8-9,11-12H,2,6-7,10H2,(H,16,18)/t12-/m0/s1.
What are the key properties of (9S)-11-oxo-2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carbaldehyde?
(9S)-11-oxo-2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carbaldehyde has a molecular weight of 259.31 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-11-oxo-2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carbaldehyde is sourced from PubChem (CID 159631954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).