2-methoxyethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate

C23H25FN4O4 — CID 135771828

IUPAC2-methoxyethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCOCCOC(=O)N[C@@H]1CCN(c2nc(-c3c(O)cccc3F)nc3cc(C)ccc23)C1
InChIInChI=1S/C23H25FN4O4/c1-14-6-7-16-18(12-14)26-21(20-17(24)4-3-5-19(20)29)27-22(16)28-9-8-15(13-28)25-23(30)32-11-10-31-2/h3-7,12,15,29H,8-11,13H2,1-2H3,(H,25,30)/t15-/m1/s1
InChIKeyDRXMZFPNDAWMJS-OAHLLOKOSA-N
MW440.48 g/mol
LogP3.40
Rot. Bonds6

About 2-methoxyethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate

2-methoxyethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 135771828) has the molecular formula C23H25FN4O4 and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-methoxyethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID135771828
Molecular FormulaC23H25FN4O4
Molecular Weight440.48 g/mol
Exact Mass440.19
IUPAC Name2-methoxyethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCOCCOC(=O)N[C@@H]1CCN(c2nc(-c3c(O)cccc3F)nc3cc(C)ccc23)C1
InChIInChI=1S/C23H25FN4O4/c1-14-6-7-16-18(12-14)26-21(20-17(24)4-3-5-19(20)29)27-22(16)28-9-8-15(13-28)25-23(30)32-11-10-31-2/h3-7,12,15,29H,8-11,13H2,1-2H3,(H,25,30)/t15-/m1/s1
InChIKeyDRXMZFPNDAWMJS-OAHLLOKOSA-N
XLogP3.40
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of 2-methoxyethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate (CID 135771828) is 2-methoxyethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate is COCCOC(=O)N[C@@H]1CCN(c2nc(-c3c(O)cccc3F)nc3cc(C)ccc23)C1.
What is the InChIKey of 2-methoxyethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is DRXMZFPNDAWMJS-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25FN4O4/c1-14-6-7-16-18(12-14)26-21(20-17(24)4-3-5-19(20)29)27-22(16)28-9-8-15(13-28)25-23(30)32-11-10-31-2/h3-7,12,15,29H,8-11,13H2,1-2H3,(H,25,30)/t15-/m1/s1.
What are the key properties of 2-methoxyethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?
2-methoxyethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 440.48 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 135771828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).