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

C22H23FN4O3 — CID 135771836

IUPACethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CCN(c2nc(-c3c(O)cccc3F)nc3cc(C)ccc23)C1
InChIInChI=1S/C22H23FN4O3/c1-3-30-22(29)24-14-9-10-27(12-14)21-15-8-7-13(2)11-17(15)25-20(26-21)19-16(23)5-4-6-18(19)28/h4-8,11,14,28H,3,9-10,12H2,1-2H3,(H,24,29)/t14-/m1/s1
InChIKeyIOUPAZAOUHVMDE-CQSZACIVSA-N
MW410.45 g/mol
LogP3.77
Rot. Bonds4

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

ethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 135771836) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is ethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID135771836
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Nameethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CCN(c2nc(-c3c(O)cccc3F)nc3cc(C)ccc23)C1
InChIInChI=1S/C22H23FN4O3/c1-3-30-22(29)24-14-9-10-27(12-14)21-15-8-7-13(2)11-17(15)25-20(26-21)19-16(23)5-4-6-18(19)28/h4-8,11,14,28H,3,9-10,12H2,1-2H3,(H,24,29)/t14-/m1/s1
InChIKeyIOUPAZAOUHVMDE-CQSZACIVSA-N
XLogP3.77
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of ethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate (CID 135771836) is ethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate is CCOC(=O)N[C@@H]1CCN(c2nc(-c3c(O)cccc3F)nc3cc(C)ccc23)C1.
What is the InChIKey of ethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is IOUPAZAOUHVMDE-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-3-30-22(29)24-14-9-10-27(12-14)21-15-8-7-13(2)11-17(15)25-20(26-21)19-16(23)5-4-6-18(19)28/h4-8,11,14,28H,3,9-10,12H2,1-2H3,(H,24,29)/t14-/m1/s1.
What are the key properties of ethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?
ethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 410.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 135771836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).