3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde

C23H25FN2O4 — CID 170688087

IUPAC3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde
SMILESC[C@H]1[C@H](c2cccc(N3CCCC3)c2)OCCN1C(=O)c1cc(F)c(O)c(C=O)c1
InChIInChI=1S/C23H25FN2O4/c1-15-22(16-5-4-6-19(12-16)25-7-2-3-8-25)30-10-9-26(15)23(29)17-11-18(14-27)21(28)20(24)13-17/h4-6,11-15,22,28H,2-3,7-10H2,1H3/t15-,22+/m0/s1
InChIKeyVUTGHLUOWIGIIA-OYHNWAKOSA-N
MW412.46 g/mol
LogP3.55
Rot. Bonds4

About 3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde

3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde (PubChem CID 170688087) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde
PubChem CID170688087
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde
SMILESC[C@H]1[C@H](c2cccc(N3CCCC3)c2)OCCN1C(=O)c1cc(F)c(O)c(C=O)c1
InChIInChI=1S/C23H25FN2O4/c1-15-22(16-5-4-6-19(12-16)25-7-2-3-8-25)30-10-9-26(15)23(29)17-11-18(14-27)21(28)20(24)13-17/h4-6,11-15,22,28H,2-3,7-10H2,1H3/t15-,22+/m0/s1
InChIKeyVUTGHLUOWIGIIA-OYHNWAKOSA-N
XLogP3.55
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde
CID 163230160
3-fluoro-2-hydroxy-5-[2-(3-pyrrolidin-1-ylphenyl)ethyl]benzaldehyde
CID 167254120
3-fluoro-2-hydroxy-5-[1-(3-pyrrolidin-1-ylphenyl)pyrazol-4-yl]benzaldehyde
CID 155143537
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde
CID 163230423
3-fluoro-2-hydroxy-5-[4-oxo-3-(3-pyrrolidin-1-ylphenyl)-2-sulfanylidene-1,3-oxazolidin-5-yl]benzaldehyde
CID 163230167
3-fluoro-2-hydroxy-5-(6-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)benzaldehyde
CID 163230030
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde
CID 163230266
5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde
CID 155157452
(4-methoxyphenyl)-(3-methyl-2-phenylmorpholin-4-yl)methanone
CID 110728442
(3-methyl-2-phenylmorpholin-4-yl)-(oxolan-2-yl)methanone
CID 110728429
[3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone
CID 163230013
(3,5-difluoro-4-hydroxyphenyl)-(5-methyl-1,4-oxazepan-4-yl)methanone
CID 86792010

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde?
The IUPAC name of 3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde (CID 170688087) is 3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde.
What is the SMILES notation for 3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde?
The canonical SMILES for 3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde is C[C@H]1[C@H](c2cccc(N3CCCC3)c2)OCCN1C(=O)c1cc(F)c(O)c(C=O)c1.
What is the InChIKey of 3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde?
The InChIKey is VUTGHLUOWIGIIA-OYHNWAKOSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-15-22(16-5-4-6-19(12-16)25-7-2-3-8-25)30-10-9-26(15)23(29)17-11-18(14-27)21(28)20(24)13-17/h4-6,11-15,22,28H,2-3,7-10H2,1H3/t15-,22+/m0/s1.
What are the key properties of 3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde?
3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde has a molecular weight of 412.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde is sourced from PubChem (CID 170688087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).