(5aS,9R,9aR)-9-iodo-3-phenyl-1,5,5a,6,7,8,9,9a-octahydrochromeno[2,3-b]pyridin-4-one

C18H18INO2 — CID 177480807

IUPAC(5aS,9R,9aR)-9-iodo-3-phenyl-1,5,5a,6,7,8,9,9a-octahydrochromeno[2,3-b]pyridin-4-one
SMILESO=c1c(-c2ccccc2)c[nH]c2c1C[C@@H]1CCC[C@@H](I)[C@@H]1O2
InChIInChI=1S/C18H18INO2/c19-15-8-4-7-12-9-13-16(21)14(11-5-2-1-3-6-11)10-20-18(13)22-17(12)15/h1-3,5-6,10,12,15,17H,4,7-9H2,(H,20,21)/t12-,15+,17+/m0/s1
InChIKeyKCSDODARCSOTFK-XGWLTEMNSA-N
MW407.25 g/mol
LogP3.95
Rot. Bonds1

About (5aS,9R,9aR)-9-iodo-3-phenyl-1,5,5a,6,7,8,9,9a-octahydrochromeno[2,3-b]pyridin-4-one

(5aS,9R,9aR)-9-iodo-3-phenyl-1,5,5a,6,7,8,9,9a-octahydrochromeno[2,3-b]pyridin-4-one (PubChem CID 177480807) has the molecular formula C18H18INO2 and a molecular weight of 407.25 g/mol. Its IUPAC name is (5aS,9R,9aR)-9-iodo-3-phenyl-1,5,5a,6,7,8,9,9a-octahydrochromeno[2,3-b]pyridin-4-one.

Molecular Properties

Compound Name(5aS,9R,9aR)-9-iodo-3-phenyl-1,5,5a,6,7,8,9,9a-octahydrochromeno[2,3-b]pyridin-4-one
PubChem CID177480807
Molecular FormulaC18H18INO2
Molecular Weight407.25 g/mol
Exact Mass407.04
IUPAC Name(5aS,9R,9aR)-9-iodo-3-phenyl-1,5,5a,6,7,8,9,9a-octahydrochromeno[2,3-b]pyridin-4-one
SMILESO=c1c(-c2ccccc2)c[nH]c2c1C[C@@H]1CCC[C@@H](I)[C@@H]1O2
InChIInChI=1S/C18H18INO2/c19-15-8-4-7-12-9-13-16(21)14(11-5-2-1-3-6-11)10-20-18(13)22-17(12)15/h1-3,5-6,10,12,15,17H,4,7-9H2,(H,20,21)/t12-,15+,17+/m0/s1
InChIKeyKCSDODARCSOTFK-XGWLTEMNSA-N
XLogP3.95
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aS,9R,9aR)-9-iodo-3-phenyl-1,5,5a,6,7,8,9,9a-octahydrochromeno[2,3-b]pyridin-4-one?
The IUPAC name of (5aS,9R,9aR)-9-iodo-3-phenyl-1,5,5a,6,7,8,9,9a-octahydrochromeno[2,3-b]pyridin-4-one (CID 177480807) is (5aS,9R,9aR)-9-iodo-3-phenyl-1,5,5a,6,7,8,9,9a-octahydrochromeno[2,3-b]pyridin-4-one.
What is the SMILES notation for (5aS,9R,9aR)-9-iodo-3-phenyl-1,5,5a,6,7,8,9,9a-octahydrochromeno[2,3-b]pyridin-4-one?
The canonical SMILES for (5aS,9R,9aR)-9-iodo-3-phenyl-1,5,5a,6,7,8,9,9a-octahydrochromeno[2,3-b]pyridin-4-one is O=c1c(-c2ccccc2)c[nH]c2c1C[C@@H]1CCC[C@@H](I)[C@@H]1O2.
What is the InChIKey of (5aS,9R,9aR)-9-iodo-3-phenyl-1,5,5a,6,7,8,9,9a-octahydrochromeno[2,3-b]pyridin-4-one?
The InChIKey is KCSDODARCSOTFK-XGWLTEMNSA-N. The full InChI is InChI=1S/C18H18INO2/c19-15-8-4-7-12-9-13-16(21)14(11-5-2-1-3-6-11)10-20-18(13)22-17(12)15/h1-3,5-6,10,12,15,17H,4,7-9H2,(H,20,21)/t12-,15+,17+/m0/s1.
What are the key properties of (5aS,9R,9aR)-9-iodo-3-phenyl-1,5,5a,6,7,8,9,9a-octahydrochromeno[2,3-b]pyridin-4-one?
(5aS,9R,9aR)-9-iodo-3-phenyl-1,5,5a,6,7,8,9,9a-octahydrochromeno[2,3-b]pyridin-4-one has a molecular weight of 407.25 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9R,9aR)-9-iodo-3-phenyl-1,5,5a,6,7,8,9,9a-octahydrochromeno[2,3-b]pyridin-4-one is sourced from PubChem (CID 177480807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).