N-butan-2-yl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide

C16H18FN3O2 — CID 166417321

IUPACN-butan-2-yl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
SMILESC=C(F)C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C(C)CC
InChIInChI=1S/C16H18FN3O2/c1-4-10(2)20(16(22)11(3)17)9-14-18-13-8-6-5-7-12(13)15(21)19-14/h5-8,10H,3-4,9H2,1-2H3,(H,18,19,21)
InChIKeyBSGXGARBCGJXOI-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.53
Rot. Bonds5

About N-butan-2-yl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide

N-butan-2-yl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide (PubChem CID 166417321) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is N-butan-2-yl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-butan-2-yl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
PubChem CID166417321
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC NameN-butan-2-yl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
SMILESC=C(F)C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C(C)CC
InChIInChI=1S/C16H18FN3O2/c1-4-10(2)20(16(22)11(3)17)9-14-18-13-8-6-5-7-12(13)15(21)19-14/h5-8,10H,3-4,9H2,1-2H3,(H,18,19,21)
InChIKeyBSGXGARBCGJXOI-UHFFFAOYSA-N
XLogP2.53
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-butan-2-yl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide with MolForge

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Related Compounds

N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide
CID 135962185
3-bromo-N-butan-2-yl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135687472
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylhexanamide
CID 135962216
1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-propan-2-ylurea
CID 135680669
2-[[2-aminoethyl(butan-2-yl)amino]methyl]-3H-quinazolin-4-one
CID 137062638
3-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbenzamide
CID 135722195
4-tert-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbenzamide
CID 135962244
(1S)-2,2-dichloro-1-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylcyclopropane-1-carboxamide
CID 136712327
3-amino-N-ethyl-2-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 137125127
2-(2-methyl-1H-indol-3-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylacetamide
CID 137287040
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylfuran-3-carboxamide
CID 137316111
1-ethylsulfonyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 135903946

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The IUPAC name of N-butan-2-yl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide (CID 166417321) is N-butan-2-yl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-butan-2-yl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for N-butan-2-yl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide is C=C(F)C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C(C)CC.
What is the InChIKey of N-butan-2-yl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The InChIKey is BSGXGARBCGJXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-4-10(2)20(16(22)11(3)17)9-14-18-13-8-6-5-7-12(13)15(21)19-14/h5-8,10H,3-4,9H2,1-2H3,(H,18,19,21).
What are the key properties of N-butan-2-yl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
N-butan-2-yl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide has a molecular weight of 303.34 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 166417321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).