2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

C19H24F3N3O3S — CID 138696754

IUPAC2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc2c(=O)[nH]c(CS[C@H]3CCC[C@@H](N)CC3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3OS.C2HF3O2/c1-11-4-2-7-14-16(11)19-15(20-17(14)21)10-22-13-6-3-5-12(18)8-9-13;3-2(4,5)1(6)7/h2,4,7,12-13H,3,5-6,8-10,18H2,1H3,(H,19,20,21);(H,6,7)/t12-,13+;/m1./s1
InChIKeyVDYPTNLJYHHHKW-KZCZEQIWSA-N
MW431.48 g/mol
LogP3.76
Rot. Bonds3

About 2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 138696754) has the molecular formula C19H24F3N3O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is 2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
PubChem CID138696754
Molecular FormulaC19H24F3N3O3S
Molecular Weight431.48 g/mol
Exact Mass431.15
IUPAC Name2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc2c(=O)[nH]c(CS[C@H]3CCC[C@@H](N)CC3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3OS.C2HF3O2/c1-11-4-2-7-14-16(11)19-15(20-17(14)21)10-22-13-6-3-5-12(18)8-9-13;3-2(4,5)1(6)7/h2,4,7,12-13H,3,5-6,8-10,18H2,1H3,(H,19,20,21);(H,6,7)/t12-,13+;/m1./s1
InChIKeyVDYPTNLJYHHHKW-KZCZEQIWSA-N
XLogP3.76
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 138696987
2-[[4-(aminomethyl)cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696746
2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 155428571
N-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 162332854
2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride
CID 138697385
2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one
CID 159857248
2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138697344
2-[[1-(3-aminopropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696319
2-[[1-(3-hydroxypropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 142611388
2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696788
2-[[1-(2-amino-4-iminobut-2-enyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 174035669
2-(hydroxymethyl)-8-methyl-3H-quinazolin-4-one
CID 135726664

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (CID 138696754) is 2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is Cc1cccc2c(=O)[nH]c(CS[C@H]3CCC[C@@H](N)CC3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is VDYPTNLJYHHHKW-KZCZEQIWSA-N. The full InChI is InChI=1S/C17H23N3OS.C2HF3O2/c1-11-4-2-7-14-16(11)19-15(20-17(14)21)10-22-13-6-3-5-12(18)8-9-13;3-2(4,5)1(6)7/h2,4,7,12-13H,3,5-6,8-10,18H2,1H3,(H,19,20,21);(H,6,7)/t12-,13+;/m1./s1.
What are the key properties of 2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 431.48 g/mol, XLogP of 3.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138696754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).