methyl 2-[(4S)-1-benzyl-8-fluoro-2-oxo-3,4-dihydroquinazolin-4-yl]acetate

C18H17FN2O3 — CID 170783614

IUPACmethyl 2-[(4S)-1-benzyl-8-fluoro-2-oxo-3,4-dihydroquinazolin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1NC(=O)N(Cc2ccccc2)c2c(F)cccc21
InChIInChI=1S/C18H17FN2O3/c1-24-16(22)10-15-13-8-5-9-14(19)17(13)21(18(23)20-15)11-12-6-3-2-4-7-12/h2-9,15H,10-11H2,1H3,(H,20,23)/t15-/m0/s1
InChIKeyHDSZVVQNSMFYAA-HNNXBMFYSA-N
MW328.34 g/mol
LogP3.16
Rot. Bonds4

About methyl 2-[(4S)-1-benzyl-8-fluoro-2-oxo-3,4-dihydroquinazolin-4-yl]acetate

methyl 2-[(4S)-1-benzyl-8-fluoro-2-oxo-3,4-dihydroquinazolin-4-yl]acetate (PubChem CID 170783614) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is methyl 2-[(4S)-1-benzyl-8-fluoro-2-oxo-3,4-dihydroquinazolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S)-1-benzyl-8-fluoro-2-oxo-3,4-dihydroquinazolin-4-yl]acetate
PubChem CID170783614
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Namemethyl 2-[(4S)-1-benzyl-8-fluoro-2-oxo-3,4-dihydroquinazolin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1NC(=O)N(Cc2ccccc2)c2c(F)cccc21
InChIInChI=1S/C18H17FN2O3/c1-24-16(22)10-15-13-8-5-9-14(19)17(13)21(18(23)20-15)11-12-6-3-2-4-7-12/h2-9,15H,10-11H2,1H3,(H,20,23)/t15-/m0/s1
InChIKeyHDSZVVQNSMFYAA-HNNXBMFYSA-N
XLogP3.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(4S)-1-benzyl-8-fluoro-2-oxo-3,4-dihydroquinazolin-4-yl]acetate with MolForge

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Related Compounds

86DF8H8Uwt
CID 135462545
CID 2998237
CID 2998237
methyl 2-[2-anilino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4H-quinazolin-4-yl]acetate
CID 25112129
methyl 2-[3-(5-aminopentyl)-2-anilino-4H-quinazolin-4-yl]acetate
CID 25112354
Methyl 2-[2-(5-aminopentylimino)-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate
CID 135971402
Methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate
CID 135971403
2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347073
methyl 4-[(5R,6R,9S,13S)-7-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 172469784
2-(2-Oxo-1,2,3,4-tetrahydroquinazolin-4-yl)acetic acid
CID 12267402
Butyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
CID 139224999
Methyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]propanoate
CID 139225006
Butyl 2-(6-fluoro-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
CID 139225008

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-1-benzyl-8-fluoro-2-oxo-3,4-dihydroquinazolin-4-yl]acetate?
The IUPAC name of methyl 2-[(4S)-1-benzyl-8-fluoro-2-oxo-3,4-dihydroquinazolin-4-yl]acetate (CID 170783614) is methyl 2-[(4S)-1-benzyl-8-fluoro-2-oxo-3,4-dihydroquinazolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4S)-1-benzyl-8-fluoro-2-oxo-3,4-dihydroquinazolin-4-yl]acetate?
The canonical SMILES for methyl 2-[(4S)-1-benzyl-8-fluoro-2-oxo-3,4-dihydroquinazolin-4-yl]acetate is COC(=O)C[C@@H]1NC(=O)N(Cc2ccccc2)c2c(F)cccc21.
What is the InChIKey of methyl 2-[(4S)-1-benzyl-8-fluoro-2-oxo-3,4-dihydroquinazolin-4-yl]acetate?
The InChIKey is HDSZVVQNSMFYAA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17FN2O3/c1-24-16(22)10-15-13-8-5-9-14(19)17(13)21(18(23)20-15)11-12-6-3-2-4-7-12/h2-9,15H,10-11H2,1H3,(H,20,23)/t15-/m0/s1.
What are the key properties of methyl 2-[(4S)-1-benzyl-8-fluoro-2-oxo-3,4-dihydroquinazolin-4-yl]acetate?
methyl 2-[(4S)-1-benzyl-8-fluoro-2-oxo-3,4-dihydroquinazolin-4-yl]acetate has a molecular weight of 328.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-1-benzyl-8-fluoro-2-oxo-3,4-dihydroquinazolin-4-yl]acetate is sourced from PubChem (CID 170783614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).