methyl 7-(7-fluoro-4-oxo-3H-quinazolin-2-yl)heptanoate

C16H19FN2O3 — CID 169087846

IUPACmethyl 7-(7-fluoro-4-oxo-3H-quinazolin-2-yl)heptanoate
SMILESCOC(=O)CCCCCCc1nc2cc(F)ccc2c(=O)[nH]1
InChIInChI=1S/C16H19FN2O3/c1-22-15(20)7-5-3-2-4-6-14-18-13-10-11(17)8-9-12(13)16(21)19-14/h8-10H,2-7H2,1H3,(H,18,19,21)
InChIKeyIRFIVILUUJDKFD-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.73
Rot. Bonds7

About methyl 7-(7-fluoro-4-oxo-3H-quinazolin-2-yl)heptanoate

methyl 7-(7-fluoro-4-oxo-3H-quinazolin-2-yl)heptanoate (PubChem CID 169087846) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is methyl 7-(7-fluoro-4-oxo-3H-quinazolin-2-yl)heptanoate.

Molecular Properties

Compound Namemethyl 7-(7-fluoro-4-oxo-3H-quinazolin-2-yl)heptanoate
PubChem CID169087846
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Namemethyl 7-(7-fluoro-4-oxo-3H-quinazolin-2-yl)heptanoate
SMILESCOC(=O)CCCCCCc1nc2cc(F)ccc2c(=O)[nH]1
InChIInChI=1S/C16H19FN2O3/c1-22-15(20)7-5-3-2-4-6-14-18-13-10-11(17)8-9-12(13)16(21)19-14/h8-10H,2-7H2,1H3,(H,18,19,21)
InChIKeyIRFIVILUUJDKFD-UHFFFAOYSA-N
XLogP2.73
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(1H-benzimidazol-2-yl)hexanoate
CID 11265100
7-fluoro-2-(methylaminomethyl)-3H-quinazolin-4-one
CID 136661154
6-fluoro-2-(3-methoxypropyl)-3H-quinazolin-4-one
CID 154775058
tert-butyl N-[5-(7-bromo-4-oxo-3H-quinazolin-2-yl)pentyl]carbamate
CID 178029382
methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135585239
N-(3-fluorophenyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135756626
methyl 5-(3H-imidazo[4,5-c]quinolin-2-yl)pentanoate
CID 67836238
methyl 2-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135939363
N-[(2,4-difluorophenyl)methyl]-N-methyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137278099
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568680
(4-tert-butyl-2-methylphenyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 137281056
methyl 3-(5-fluoro-1H-indol-2-yl)propanoate
CID 68676585

Frequently Asked Questions

What is the IUPAC name of methyl 7-(7-fluoro-4-oxo-3H-quinazolin-2-yl)heptanoate?
The IUPAC name of methyl 7-(7-fluoro-4-oxo-3H-quinazolin-2-yl)heptanoate (CID 169087846) is methyl 7-(7-fluoro-4-oxo-3H-quinazolin-2-yl)heptanoate.
What is the SMILES notation for methyl 7-(7-fluoro-4-oxo-3H-quinazolin-2-yl)heptanoate?
The canonical SMILES for methyl 7-(7-fluoro-4-oxo-3H-quinazolin-2-yl)heptanoate is COC(=O)CCCCCCc1nc2cc(F)ccc2c(=O)[nH]1.
What is the InChIKey of methyl 7-(7-fluoro-4-oxo-3H-quinazolin-2-yl)heptanoate?
The InChIKey is IRFIVILUUJDKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-22-15(20)7-5-3-2-4-6-14-18-13-10-11(17)8-9-12(13)16(21)19-14/h8-10H,2-7H2,1H3,(H,18,19,21).
What are the key properties of methyl 7-(7-fluoro-4-oxo-3H-quinazolin-2-yl)heptanoate?
methyl 7-(7-fluoro-4-oxo-3H-quinazolin-2-yl)heptanoate has a molecular weight of 306.34 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(7-fluoro-4-oxo-3H-quinazolin-2-yl)heptanoate is sourced from PubChem (CID 169087846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).