1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde

C27H26FNO3 — CID 170728488

IUPAC1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc([C@@H]3c4ccc(O)cc4OC[C@@H]3c3ccccc3)cc2F)CC1
InChIInChI=1S/C27H26FNO3/c28-24-14-20(6-9-25(24)29-12-10-18(16-30)11-13-29)27-22-8-7-21(31)15-26(22)32-17-23(27)19-4-2-1-3-5-19/h1-9,14-16,18,23,27,31H,10-13,17H2/t23-,27-/m1/s1
InChIKeyLZMIIIKQVXFHOS-YIXXDRMTSA-N
MW431.51 g/mol
LogP5.25
Rot. Bonds4

About 1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde

1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde (PubChem CID 170728488) has the molecular formula C27H26FNO3 and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde
PubChem CID170728488
Molecular FormulaC27H26FNO3
Molecular Weight431.51 g/mol
Exact Mass431.19
IUPAC Name1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc([C@@H]3c4ccc(O)cc4OC[C@@H]3c3ccccc3)cc2F)CC1
InChIInChI=1S/C27H26FNO3/c28-24-14-20(6-9-25(24)29-12-10-18(16-30)11-13-29)27-22-8-7-21(31)15-26(22)32-17-23(27)19-4-2-1-3-5-19/h1-9,14-16,18,23,27,31H,10-13,17H2/t23-,27-/m1/s1
InChIKeyLZMIIIKQVXFHOS-YIXXDRMTSA-N
XLogP5.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine-4-carbaldehyde
CID 155196578
1-[3-fluoro-4-[(3R,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde
CID 170706119
1-[3-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde
CID 170706906
7-[2-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonane-2-carbaldehyde
CID 170728593
(3S,4R)-3-phenyl-4-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 157198591
(3R,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 155172652
1-[4-[3-(2-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]azetidine-3-carbaldehyde
CID 175516500
(4S)-4-[6-[4-[[1-[2-fluoro-4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 158164492
6-fluoro-5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione
CID 178026532
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[2-fluoro-4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 155172455
6-fluoro-5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methyl-3H-isoindol-1-one;piperidine-2,6-dione
CID 156802507
4-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol
CID 170446454

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde (CID 170728488) is 1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde is O=CC1CCN(c2ccc([C@@H]3c4ccc(O)cc4OC[C@@H]3c3ccccc3)cc2F)CC1.
What is the InChIKey of 1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde?
The InChIKey is LZMIIIKQVXFHOS-YIXXDRMTSA-N. The full InChI is InChI=1S/C27H26FNO3/c28-24-14-20(6-9-25(24)29-12-10-18(16-30)11-13-29)27-22-8-7-21(31)15-26(22)32-17-23(27)19-4-2-1-3-5-19/h1-9,14-16,18,23,27,31H,10-13,17H2/t23-,27-/m1/s1.
What are the key properties of 1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde?
1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde has a molecular weight of 431.51 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 170728488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).