N-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide

C21H26FN3O3S — CID 138696756

IUPACN-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(SCc2nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]2)CC1
InChIInChI=1S/C21H26FN3O3S/c1-12(26)23-14-4-6-16(7-5-14)29-11-19-24-18-9-15(28-10-13-2-3-13)8-17(22)20(18)21(27)25-19/h8-9,13-14,16H,2-7,10-11H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyVQRIURBELJAFJW-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.53
Rot. Bonds7

About N-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide

N-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide (PubChem CID 138696756) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide
PubChem CID138696756
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC NameN-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(SCc2nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]2)CC1
InChIInChI=1S/C21H26FN3O3S/c1-12(26)23-14-4-6-16(7-5-14)29-11-19-24-18-9-15(28-10-13-2-3-13)8-17(22)20(18)21(27)25-19/h8-9,13-14,16H,2-7,10-11H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyVQRIURBELJAFJW-UHFFFAOYSA-N
XLogP3.53
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide with MolForge

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Related Compounds

7-(Cyclopropylmethoxy)-5-fluoro-2-(((trans-4-hydroxycyclohexyl)thio)methyl)quinazolin-4(1H)-one
CID 138696916
CID 138697188
CID 138697188
N-cyclopropyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2585104
7-ethoxy-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one
CID 171479817
7-(cyclopropylmethoxy)-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one
CID 171479838
2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methylamino]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one
CID 176912130
7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[2-(cyclopropanecarbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-5-fluoro-3H-quinazolin-4-one
CID 176912134
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]-3H-quinazolin-4-one
CID 176912143
7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]methyl]-5-fluoro-3H-quinazolin-4-one
CID 176912160
7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-5-fluoro-3H-quinazolin-4-one
CID 176912162
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one
CID 178308505
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(oxan-4-ylamino)methyl]-3H-quinazolin-4-one
CID 178310780

Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide (CID 138696756) is N-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide is CC(=O)NC1CCC(SCc2nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]2)CC1.
What is the InChIKey of N-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide?
The InChIKey is VQRIURBELJAFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-12(26)23-14-4-6-16(7-5-14)29-11-19-24-18-9-15(28-10-13-2-3-13)8-17(22)20(18)21(27)25-19/h8-9,13-14,16H,2-7,10-11H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of N-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide?
N-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide has a molecular weight of 419.52 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide is sourced from PubChem (CID 138696756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).