tert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid

C23H25FN4O3 — CID 136658391

IUPACtert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(c2nc(-c3ccccc3O)nc3ccc(F)cc23)C1
InChIInChI=1S/C23H25FN4O3/c1-23(2,3)28(22(30)31)15-10-11-27(13-15)21-17-12-14(24)8-9-18(17)25-20(26-21)16-6-4-5-7-19(16)29/h4-9,12,15,29H,10-11,13H2,1-3H3,(H,30,31)
InChIKeyLDHRXVIGSGIFFP-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.50
Rot. Bonds3

About tert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid

tert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid (PubChem CID 136658391) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is tert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid
PubChem CID136658391
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Nametert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(c2nc(-c3ccccc3O)nc3ccc(F)cc23)C1
InChIInChI=1S/C23H25FN4O3/c1-23(2,3)28(22(30)31)15-10-11-27(13-15)21-17-12-14(24)8-9-18(17)25-20(26-21)16-6-4-5-7-19(16)29/h4-9,12,15,29H,10-11,13H2,1-3H3,(H,30,31)
InChIKeyLDHRXVIGSGIFFP-UHFFFAOYSA-N
XLogP4.50
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoroquinazolin-2-yl]phenol;N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide
CID 160880378
bis([(3S)-oxolan-3-yl] N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate);hydrochloride
CID 160664254
1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-N-methylpyrrolidine-2-carboxamide
CID 135984599
bis((2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one);hydrochloride
CID 158205493
2-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)phenol;pyridine-4-carboxamide
CID 143244744
(2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen
CID 161039660
2-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)phenol;2-methylpropyl carbamate
CID 143465403
oxocan-2-ylmethyl N-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 143198649
[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-5-(oxolan-3-yl)piperidin-3-yl]-methylcarbamic acid
CID 136653608
2-[4-(4-methylpiperidin-1-yl)quinazolin-2-yl]phenol
CID 710985
2-[6-fluoro-4-[(3R)-3-methylpyrrolidin-1-yl]quinazolin-3-ium-2-yl]phenol
CID 143198381
(2R)-1-[4-[6-fluoro-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
CID 157442409

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid (CID 136658391) is tert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCN(c2nc(-c3ccccc3O)nc3ccc(F)cc23)C1.
What is the InChIKey of tert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is LDHRXVIGSGIFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-23(2,3)28(22(30)31)15-10-11-27(13-15)21-17-12-14(24)8-9-18(17)25-20(26-21)16-6-4-5-7-19(16)29/h4-9,12,15,29H,10-11,13H2,1-3H3,(H,30,31).
What are the key properties of tert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid?
tert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 424.48 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 136658391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).