(4aR)-2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-4a-iodo-7,7-dimethyl-8,8a-dihydro-6H-quinolin-5-one

C25H21FIN3OS — CID 71067237

IUPAC(4aR)-2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-4a-iodo-7,7-dimethyl-8,8a-dihydro-6H-quinolin-5-one
SMILESCC1(C)CC(=O)[C@@]2(I)C=CC(c3ncc(-c4cc(F)cc(-c5cccnc5)c4)s3)=NC2C1
InChIInChI=1S/C25H21FIN3OS/c1-24(2)11-21-25(27,22(31)12-24)6-5-19(30-21)23-29-14-20(32-23)17-8-16(9-18(26)10-17)15-4-3-7-28-13-15/h3-10,13-14,21H,11-12H2,1-2H3/t21?,25-/m1/s1
InChIKeyRFXUDTKFBZQPQJ-UIDYPRJRSA-N
MW557.43 g/mol
LogP6.30
Rot. Bonds3

About (4aR)-2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-4a-iodo-7,7-dimethyl-8,8a-dihydro-6H-quinolin-5-one

(4aR)-2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-4a-iodo-7,7-dimethyl-8,8a-dihydro-6H-quinolin-5-one (PubChem CID 71067237) has the molecular formula C25H21FIN3OS and a molecular weight of 557.43 g/mol. Its IUPAC name is (4aR)-2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-4a-iodo-7,7-dimethyl-8,8a-dihydro-6H-quinolin-5-one.

Molecular Properties

Compound Name(4aR)-2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-4a-iodo-7,7-dimethyl-8,8a-dihydro-6H-quinolin-5-one
PubChem CID71067237
Molecular FormulaC25H21FIN3OS
Molecular Weight557.43 g/mol
Exact Mass557.04
IUPAC Name(4aR)-2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-4a-iodo-7,7-dimethyl-8,8a-dihydro-6H-quinolin-5-one
SMILESCC1(C)CC(=O)[C@@]2(I)C=CC(c3ncc(-c4cc(F)cc(-c5cccnc5)c4)s3)=NC2C1
InChIInChI=1S/C25H21FIN3OS/c1-24(2)11-21-25(27,22(31)12-24)6-5-19(30-21)23-29-14-20(32-23)17-8-16(9-18(26)10-17)15-4-3-7-28-13-15/h3-10,13-14,21H,11-12H2,1-2H3/t21?,25-/m1/s1
InChIKeyRFXUDTKFBZQPQJ-UIDYPRJRSA-N
XLogP6.30
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.43
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4aR)-2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-4a-iodo-7,7-dimethyl-8,8a-dihydro-6H-quinolin-5-one?
The IUPAC name of (4aR)-2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-4a-iodo-7,7-dimethyl-8,8a-dihydro-6H-quinolin-5-one (CID 71067237) is (4aR)-2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-4a-iodo-7,7-dimethyl-8,8a-dihydro-6H-quinolin-5-one.
What is the SMILES notation for (4aR)-2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-4a-iodo-7,7-dimethyl-8,8a-dihydro-6H-quinolin-5-one?
The canonical SMILES for (4aR)-2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-4a-iodo-7,7-dimethyl-8,8a-dihydro-6H-quinolin-5-one is CC1(C)CC(=O)[C@@]2(I)C=CC(c3ncc(-c4cc(F)cc(-c5cccnc5)c4)s3)=NC2C1.
What is the InChIKey of (4aR)-2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-4a-iodo-7,7-dimethyl-8,8a-dihydro-6H-quinolin-5-one?
The InChIKey is RFXUDTKFBZQPQJ-UIDYPRJRSA-N. The full InChI is InChI=1S/C25H21FIN3OS/c1-24(2)11-21-25(27,22(31)12-24)6-5-19(30-21)23-29-14-20(32-23)17-8-16(9-18(26)10-17)15-4-3-7-28-13-15/h3-10,13-14,21H,11-12H2,1-2H3/t21?,25-/m1/s1.
What are the key properties of (4aR)-2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-4a-iodo-7,7-dimethyl-8,8a-dihydro-6H-quinolin-5-one?
(4aR)-2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-4a-iodo-7,7-dimethyl-8,8a-dihydro-6H-quinolin-5-one has a molecular weight of 557.43 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-4a-iodo-7,7-dimethyl-8,8a-dihydro-6H-quinolin-5-one is sourced from PubChem (CID 71067237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).