5-fluoro-7-[(3-fluoropiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride

C21H28ClF2N3O3S — CID 138697234

IUPAC5-fluoro-7-[(3-fluoropiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(CSC2CCC(O)CC2)nc2cc(OCC3CCNCC3F)cc(F)c12
InChIInChI=1S/C21H27F2N3O3S.ClH/c22-16-7-14(29-10-12-5-6-24-9-17(12)23)8-18-20(16)21(28)26-19(25-18)11-30-15-3-1-13(27)2-4-15;/h7-8,12-13,15,17,24,27H,1-6,9-11H2,(H,25,26,28);1H
InChIKeyOSHKNKGMRPSFAW-UHFFFAOYSA-N
MW475.99 g/mol
LogP3.35
Rot. Bonds6

About 5-fluoro-7-[(3-fluoropiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride

5-fluoro-7-[(3-fluoropiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride (PubChem CID 138697234) has the molecular formula C21H28ClF2N3O3S and a molecular weight of 475.99 g/mol. Its IUPAC name is 5-fluoro-7-[(3-fluoropiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name5-fluoro-7-[(3-fluoropiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
PubChem CID138697234
Molecular FormulaC21H28ClF2N3O3S
Molecular Weight475.99 g/mol
Exact Mass475.15
IUPAC Name5-fluoro-7-[(3-fluoropiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(CSC2CCC(O)CC2)nc2cc(OCC3CCNCC3F)cc(F)c12
InChIInChI=1S/C21H27F2N3O3S.ClH/c22-16-7-14(29-10-12-5-6-24-9-17(12)23)8-18-20(16)21(28)26-19(25-18)11-30-15-3-1-13(27)2-4-15;/h7-8,12-13,15,17,24,27H,1-6,9-11H2,(H,25,26,28);1H
InChIKeyOSHKNKGMRPSFAW-UHFFFAOYSA-N
XLogP3.35
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.99
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 175055462
5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696698
7-(cyclopropylmethoxy)-5-fluoro-2-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one;methane;hydrochloride
CID 161022286
5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696589
5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 138697166
4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
CID 170748980
ethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
CID 170748979
N-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide
CID 138696756
5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696861
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 170749178
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 170749259
7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 170749413

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-[(3-fluoropiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 5-fluoro-7-[(3-fluoropiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride (CID 138697234) is 5-fluoro-7-[(3-fluoropiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 5-fluoro-7-[(3-fluoropiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 5-fluoro-7-[(3-fluoropiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride is Cl.O=c1[nH]c(CSC2CCC(O)CC2)nc2cc(OCC3CCNCC3F)cc(F)c12.
What is the InChIKey of 5-fluoro-7-[(3-fluoropiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride?
The InChIKey is OSHKNKGMRPSFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O3S.ClH/c22-16-7-14(29-10-12-5-6-24-9-17(12)23)8-18-20(16)21(28)26-19(25-18)11-30-15-3-1-13(27)2-4-15;/h7-8,12-13,15,17,24,27H,1-6,9-11H2,(H,25,26,28);1H.
What are the key properties of 5-fluoro-7-[(3-fluoropiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride?
5-fluoro-7-[(3-fluoropiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride has a molecular weight of 475.99 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-[(3-fluoropiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 138697234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).