1-(4-amino-3-fluorophenyl)-4-ethylpiperidin-4-ol;ethane;4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde

C36H51F2N5O5S — CID 170749532

IUPAC1-(4-amino-3-fluorophenyl)-4-ethylpiperidin-4-ol;ethane;4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
SMILESCC.CCC1(O)CCN(c2ccc(N)c(F)c2)CC1.O=CN1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCOCC4)nc3c2)CC1
InChIInChI=1S/C21H26FN3O4S.C13H19FN2O.C2H6/c22-17-9-15(29-11-14-1-5-25(13-26)6-2-14)10-18-20(17)21(27)24-19(23-18)12-30-16-3-7-28-8-4-16;1-2-13(17)5-7-16(8-6-13)10-3-4-12(15)11(14)9-10;1-2/h9-10,13-14,16H,1-8,11-12H2,(H,23,24,27);3-4,9,17H,2,5-8,15H2,1H3;1-2H3
InChIKeyHXSSGDMNGZRBAG-UHFFFAOYSA-N
MW703.90 g/mol
LogP5.90
Rot. Bonds9

About 1-(4-amino-3-fluorophenyl)-4-ethylpiperidin-4-ol;ethane;4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde

1-(4-amino-3-fluorophenyl)-4-ethylpiperidin-4-ol;ethane;4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde (PubChem CID 170749532) has the molecular formula C36H51F2N5O5S and a molecular weight of 703.90 g/mol. Its IUPAC name is 1-(4-amino-3-fluorophenyl)-4-ethylpiperidin-4-ol;ethane;4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name1-(4-amino-3-fluorophenyl)-4-ethylpiperidin-4-ol;ethane;4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
PubChem CID170749532
Molecular FormulaC36H51F2N5O5S
Molecular Weight703.90 g/mol
Exact Mass703.36
IUPAC Name1-(4-amino-3-fluorophenyl)-4-ethylpiperidin-4-ol;ethane;4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
SMILESCC.CCC1(O)CCN(c2ccc(N)c(F)c2)CC1.O=CN1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCOCC4)nc3c2)CC1
InChIInChI=1S/C21H26FN3O4S.C13H19FN2O.C2H6/c22-17-9-15(29-11-14-1-5-25(13-26)6-2-14)10-18-20(17)21(27)24-19(23-18)12-30-16-3-7-28-8-4-16;1-2-13(17)5-7-16(8-6-13)10-3-4-12(15)11(14)9-10;1-2/h9-10,13-14,16H,1-8,11-12H2,(H,23,24,27);3-4,9,17H,2,5-8,15H2,1H3;1-2H3
InChIKeyHXSSGDMNGZRBAG-UHFFFAOYSA-N
XLogP5.90
TPSA134.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.90
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(4-amino-3-fluorophenyl)-4-ethylpiperidin-4-ol;ethane;4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde with MolForge

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Related Compounds

5-fluoro-7-[[1-[2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 170749327
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane
CID 170749282
ethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
CID 170748979
4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
CID 170748980
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 138697261
7-[[1-[2-[4-(4-aminophenoxy)piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 170749301
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 170749259
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 138696955
(3S)-3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione
CID 170748898
2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid
CID 170749749
5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696589
7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 170749413

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-fluorophenyl)-4-ethylpiperidin-4-ol;ethane;4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde?
The IUPAC name of 1-(4-amino-3-fluorophenyl)-4-ethylpiperidin-4-ol;ethane;4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde (CID 170749532) is 1-(4-amino-3-fluorophenyl)-4-ethylpiperidin-4-ol;ethane;4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 1-(4-amino-3-fluorophenyl)-4-ethylpiperidin-4-ol;ethane;4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde?
The canonical SMILES for 1-(4-amino-3-fluorophenyl)-4-ethylpiperidin-4-ol;ethane;4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde is CC.CCC1(O)CCN(c2ccc(N)c(F)c2)CC1.O=CN1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCOCC4)nc3c2)CC1.
What is the InChIKey of 1-(4-amino-3-fluorophenyl)-4-ethylpiperidin-4-ol;ethane;4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde?
The InChIKey is HXSSGDMNGZRBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4S.C13H19FN2O.C2H6/c22-17-9-15(29-11-14-1-5-25(13-26)6-2-14)10-18-20(17)21(27)24-19(23-18)12-30-16-3-7-28-8-4-16;1-2-13(17)5-7-16(8-6-13)10-3-4-12(15)11(14)9-10;1-2/h9-10,13-14,16H,1-8,11-12H2,(H,23,24,27);3-4,9,17H,2,5-8,15H2,1H3;1-2H3.
What are the key properties of 1-(4-amino-3-fluorophenyl)-4-ethylpiperidin-4-ol;ethane;4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde?
1-(4-amino-3-fluorophenyl)-4-ethylpiperidin-4-ol;ethane;4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde has a molecular weight of 703.90 g/mol, XLogP of 5.90, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-fluorophenyl)-4-ethylpiperidin-4-ol;ethane;4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 170749532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).