tert-butyl N-[3-fluoro-2-[hydroxy-(4-oxo-3H-quinazolin-6-yl)methyl]prop-2-enyl]carbamate

C17H20FN3O4 — CID 175408459

IUPACtert-butyl N-[3-fluoro-2-[hydroxy-(4-oxo-3H-quinazolin-6-yl)methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)C(O)c1ccc2nc[nH]c(=O)c2c1
InChIInChI=1S/C17H20FN3O4/c1-17(2,3)25-16(24)19-8-11(7-18)14(22)10-4-5-13-12(6-10)15(23)21-9-20-13/h4-7,9,14,22H,8H2,1-3H3,(H,19,24)(H,20,21,23)
InChIKeyOYYFHFWTEQBKRX-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.33
Rot. Bonds4

About tert-butyl N-[3-fluoro-2-[hydroxy-(4-oxo-3H-quinazolin-6-yl)methyl]prop-2-enyl]carbamate

tert-butyl N-[3-fluoro-2-[hydroxy-(4-oxo-3H-quinazolin-6-yl)methyl]prop-2-enyl]carbamate (PubChem CID 175408459) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is tert-butyl N-[3-fluoro-2-[hydroxy-(4-oxo-3H-quinazolin-6-yl)methyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-fluoro-2-[hydroxy-(4-oxo-3H-quinazolin-6-yl)methyl]prop-2-enyl]carbamate
PubChem CID175408459
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Nametert-butyl N-[3-fluoro-2-[hydroxy-(4-oxo-3H-quinazolin-6-yl)methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)C(O)c1ccc2nc[nH]c(=O)c2c1
InChIInChI=1S/C17H20FN3O4/c1-17(2,3)25-16(24)19-8-11(7-18)14(22)10-4-5-13-12(6-10)15(23)21-9-20-13/h4-7,9,14,22H,8H2,1-3H3,(H,19,24)(H,20,21,23)
InChIKeyOYYFHFWTEQBKRX-UHFFFAOYSA-N
XLogP2.33
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-fluoro-2-[hydroxy-(4-oxo-3H-quinazolin-6-yl)methyl]prop-2-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(E)-3-fluoro-2-[hydroxy-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]prop-2-enyl]carbamate
CID 175089136
tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methyl]prop-2-enyl]carbamate
CID 155339185
tert-butyl N-[3-fluoro-2-[hydroxy(pyrido[1,2-a]benzimidazol-8-yl)methyl]prop-2-enyl]carbamate
CID 175408490
tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-8-yl)methyl]prop-2-enyl]carbamate
CID 175398834
tert-butyl N-[(2Z)-2-(fluoromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate
CID 66982753
(E)-N-ethyl-3-(4-oxo-3H-quinazolin-6-yl)prop-2-enamide
CID 141169249
tert-butyl N-[(2R)-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-8-yl)amino]butan-2-yl]carbamate
CID 137153000
tert-butyl N-[4-(6-oxo-1H-pyrimidin-4-yl)but-3-enyl]carbamate
CID 140811934
6-propan-2-ylsulfanyl-3H-quinazolin-4-one
CID 136641879
tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate
CID 173036156
tert-butyl N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate
CID 136977510
tert-butyl N-[2-[3-(3H-benzimidazole-5-carbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917164

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-fluoro-2-[hydroxy-(4-oxo-3H-quinazolin-6-yl)methyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-fluoro-2-[hydroxy-(4-oxo-3H-quinazolin-6-yl)methyl]prop-2-enyl]carbamate (CID 175408459) is tert-butyl N-[3-fluoro-2-[hydroxy-(4-oxo-3H-quinazolin-6-yl)methyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-fluoro-2-[hydroxy-(4-oxo-3H-quinazolin-6-yl)methyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-fluoro-2-[hydroxy-(4-oxo-3H-quinazolin-6-yl)methyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=CF)C(O)c1ccc2nc[nH]c(=O)c2c1.
What is the InChIKey of tert-butyl N-[3-fluoro-2-[hydroxy-(4-oxo-3H-quinazolin-6-yl)methyl]prop-2-enyl]carbamate?
The InChIKey is OYYFHFWTEQBKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-17(2,3)25-16(24)19-8-11(7-18)14(22)10-4-5-13-12(6-10)15(23)21-9-20-13/h4-7,9,14,22H,8H2,1-3H3,(H,19,24)(H,20,21,23).
What are the key properties of tert-butyl N-[3-fluoro-2-[hydroxy-(4-oxo-3H-quinazolin-6-yl)methyl]prop-2-enyl]carbamate?
tert-butyl N-[3-fluoro-2-[hydroxy-(4-oxo-3H-quinazolin-6-yl)methyl]prop-2-enyl]carbamate has a molecular weight of 349.36 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-fluoro-2-[hydroxy-(4-oxo-3H-quinazolin-6-yl)methyl]prop-2-enyl]carbamate is sourced from PubChem (CID 175408459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).