2-[(R)-amino-(3-fluorophenoxy)methyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one

C19H16FN5O3 — CID 135894305

IUPAC2-[(R)-amino-(3-fluorophenoxy)methyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
SMILESCOc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c([C@H](N)Oc3cccc(F)c3)nc12
InChIInChI=1S/C19H16FN5O3/c1-27-15-6-10(11-8-22-23-9-11)5-14-16(15)24-18(25-19(14)26)17(21)28-13-4-2-3-12(20)7-13/h2-9,17H,21H2,1H3,(H,22,23)(H,24,25,26)/t17-/m1/s1
InChIKeyCAKOTKXICIXZAY-QGZVFWFLSA-N
MW381.37 g/mol
LogP2.50
Rot. Bonds5

About 2-[(R)-amino-(3-fluorophenoxy)methyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one

2-[(R)-amino-(3-fluorophenoxy)methyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one (PubChem CID 135894305) has the molecular formula C19H16FN5O3 and a molecular weight of 381.37 g/mol. Its IUPAC name is 2-[(R)-amino-(3-fluorophenoxy)methyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(R)-amino-(3-fluorophenoxy)methyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
PubChem CID135894305
Molecular FormulaC19H16FN5O3
Molecular Weight381.37 g/mol
Exact Mass381.12
IUPAC Name2-[(R)-amino-(3-fluorophenoxy)methyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
SMILESCOc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c([C@H](N)Oc3cccc(F)c3)nc12
InChIInChI=1S/C19H16FN5O3/c1-27-15-6-10(11-8-22-23-9-11)5-14-16(15)24-18(25-19(14)26)17(21)28-13-4-2-3-12(20)7-13/h2-9,17H,21H2,1H3,(H,22,23)(H,24,25,26)/t17-/m1/s1
InChIKeyCAKOTKXICIXZAY-QGZVFWFLSA-N
XLogP2.50
TPSA118.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 136962238
2-[(1S)-1-amino-2-(3-methoxyphenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894316
7-fluoro-4-(1H-pyrazol-4-yl)-1H-quinazolin-2-one
CID 105487560
2-[7-[2-(dimethylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894308
8-fluoro-3-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one
CID 155594072
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118663007
dimethyl 2-(3-fluorophenoxy)propanedioate
CID 94688000
2-(aminomethyl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;1-fluoro-4-methylbenzene
CID 143996516
2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 136962194
(1R)-2-(3-fluorophenyl)-1-[6-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]ethanamine
CID 58164226
1-[6-(3-fluorophenyl)-8-methoxy-2-pyridin-3-ylquinazolin-4-yl]piperidin-3-one
CID 158321070
4-(3-methoxy-4-propan-2-ylphenyl)-1H-pyrazole
CID 154987872

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino-(3-fluorophenoxy)methyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
The IUPAC name of 2-[(R)-amino-(3-fluorophenoxy)methyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one (CID 135894305) is 2-[(R)-amino-(3-fluorophenoxy)methyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(R)-amino-(3-fluorophenoxy)methyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
The canonical SMILES for 2-[(R)-amino-(3-fluorophenoxy)methyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one is COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c([C@H](N)Oc3cccc(F)c3)nc12.
What is the InChIKey of 2-[(R)-amino-(3-fluorophenoxy)methyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
The InChIKey is CAKOTKXICIXZAY-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H16FN5O3/c1-27-15-6-10(11-8-22-23-9-11)5-14-16(15)24-18(25-19(14)26)17(21)28-13-4-2-3-12(20)7-13/h2-9,17H,21H2,1H3,(H,22,23)(H,24,25,26)/t17-/m1/s1.
What are the key properties of 2-[(R)-amino-(3-fluorophenoxy)methyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
2-[(R)-amino-(3-fluorophenoxy)methyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one has a molecular weight of 381.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino-(3-fluorophenoxy)methyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 135894305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).