(2S)-2-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]amino]-3-hydroxy-2-methylpropanal

C25H27FN2O4 — CID 166778786

IUPAC(2S)-2-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]amino]-3-hydroxy-2-methylpropanal
SMILESCc1cc(-c2c(C3CCOCC3)c(N[C@](C)(C=O)CO)nc3cc(O)ccc23)ccc1F
InChIInChI=1S/C25H27FN2O4/c1-15-11-17(3-6-20(15)26)22-19-5-4-18(31)12-21(19)27-24(28-25(2,13-29)14-30)23(22)16-7-9-32-10-8-16/h3-6,11-13,16,30-31H,7-10,14H2,1-2H3,(H,27,28)/t25-/m1/s1
InChIKeyAEQVVMOENQHOMS-RUZDIDTESA-N
MW438.50 g/mol
LogP4.31
Rot. Bonds6

About (2S)-2-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]amino]-3-hydroxy-2-methylpropanal

(2S)-2-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]amino]-3-hydroxy-2-methylpropanal (PubChem CID 166778786) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is (2S)-2-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]amino]-3-hydroxy-2-methylpropanal.

Molecular Properties

Compound Name(2S)-2-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]amino]-3-hydroxy-2-methylpropanal
PubChem CID166778786
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name(2S)-2-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]amino]-3-hydroxy-2-methylpropanal
SMILESCc1cc(-c2c(C3CCOCC3)c(N[C@](C)(C=O)CO)nc3cc(O)ccc23)ccc1F
InChIInChI=1S/C25H27FN2O4/c1-15-11-17(3-6-20(15)26)22-19-5-4-18(31)12-21(19)27-24(28-25(2,13-29)14-30)23(22)16-7-9-32-10-8-16/h3-6,11-13,16,30-31H,7-10,14H2,1-2H3,(H,27,28)/t25-/m1/s1
InChIKeyAEQVVMOENQHOMS-RUZDIDTESA-N
XLogP4.31
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]amino]-3-hydroxy-2-methylpropanal?
The IUPAC name of (2S)-2-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]amino]-3-hydroxy-2-methylpropanal (CID 166778786) is (2S)-2-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]amino]-3-hydroxy-2-methylpropanal.
What is the SMILES notation for (2S)-2-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]amino]-3-hydroxy-2-methylpropanal?
The canonical SMILES for (2S)-2-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]amino]-3-hydroxy-2-methylpropanal is Cc1cc(-c2c(C3CCOCC3)c(N[C@](C)(C=O)CO)nc3cc(O)ccc23)ccc1F.
What is the InChIKey of (2S)-2-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]amino]-3-hydroxy-2-methylpropanal?
The InChIKey is AEQVVMOENQHOMS-RUZDIDTESA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-15-11-17(3-6-20(15)26)22-19-5-4-18(31)12-21(19)27-24(28-25(2,13-29)14-30)23(22)16-7-9-32-10-8-16/h3-6,11-13,16,30-31H,7-10,14H2,1-2H3,(H,27,28)/t25-/m1/s1.
What are the key properties of (2S)-2-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]amino]-3-hydroxy-2-methylpropanal?
(2S)-2-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]amino]-3-hydroxy-2-methylpropanal has a molecular weight of 438.50 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]amino]-3-hydroxy-2-methylpropanal is sourced from PubChem (CID 166778786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).