5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one

C22H29F2N3O3S — CID 175055462

IUPAC5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCN1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCC(O)CC4)nc3c2)C(F)C1
InChIInChI=1S/C22H29F2N3O3S/c1-27-7-6-13(18(24)10-27)11-30-15-8-17(23)21-19(9-15)25-20(26-22(21)29)12-31-16-4-2-14(28)3-5-16/h8-9,13-14,16,18,28H,2-7,10-12H2,1H3,(H,25,26,29)
InChIKeyGFFHNERPJQOLNW-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.27
Rot. Bonds6

About 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one

5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 175055462) has the molecular formula C22H29F2N3O3S and a molecular weight of 453.56 g/mol. Its IUPAC name is 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID175055462
Molecular FormulaC22H29F2N3O3S
Molecular Weight453.56 g/mol
Exact Mass453.19
IUPAC Name5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCN1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCC(O)CC4)nc3c2)C(F)C1
InChIInChI=1S/C22H29F2N3O3S/c1-27-7-6-13(18(24)10-27)11-30-15-8-17(23)21-19(9-15)25-20(26-22(21)29)12-31-16-4-2-14(28)3-5-16/h8-9,13-14,16,18,28H,2-7,10-12H2,1H3,(H,25,26,29)
InChIKeyGFFHNERPJQOLNW-UHFFFAOYSA-N
XLogP3.27
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696589
5-fluoro-7-[(3-fluoropiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 138697234
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 170749178
5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696698
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane
CID 170749282
N-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide
CID 138696756
5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 138697166
ethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
CID 170748979
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 170749259
2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid
CID 170749749
4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
CID 170748980
5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696861

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one (CID 175055462) is 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one is CN1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCC(O)CC4)nc3c2)C(F)C1.
What is the InChIKey of 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is GFFHNERPJQOLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O3S/c1-27-7-6-13(18(24)10-27)11-30-15-8-17(23)21-19(9-15)25-20(26-22(21)29)12-31-16-4-2-14(28)3-5-16/h8-9,13-14,16,18,28H,2-7,10-12H2,1H3,(H,25,26,29).
What are the key properties of 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 453.56 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 175055462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).