2-methylpropyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate;molecular hydrogen

C25H35FN4O3 — CID 159626293

IUPAC2-methylpropyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate;molecular hydrogen
SMILESCc1ccc2c(N3CC[C@@H](CNC(=O)OCC(C)C)C3)nc(-c3c(O)cccc3F)nc2c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C25H29FN4O3.3H2/c1-15(2)14-33-25(32)27-12-17-9-10-30(13-17)24-18-8-7-16(3)11-20(18)28-23(29-24)22-19(26)5-4-6-21(22)31;;;/h4-8,11,15,17,31H,9-10,12-14H2,1-3H3,(H,27,32);3*1H/t17-;;;/m0.../s1
InChIKeyMONNGJCRKBXVJE-FCQHKQNSSA-N
MW458.58 g/mol
LogP5.40
Rot. Bonds6

About 2-methylpropyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate;molecular hydrogen

2-methylpropyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate;molecular hydrogen (PubChem CID 159626293) has the molecular formula C25H35FN4O3 and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-methylpropyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate;molecular hydrogen.

Molecular Properties

Compound Name2-methylpropyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate;molecular hydrogen
PubChem CID159626293
Molecular FormulaC25H35FN4O3
Molecular Weight458.58 g/mol
Exact Mass458.27
IUPAC Name2-methylpropyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate;molecular hydrogen
SMILESCc1ccc2c(N3CC[C@@H](CNC(=O)OCC(C)C)C3)nc(-c3c(O)cccc3F)nc2c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C25H29FN4O3.3H2/c1-15(2)14-33-25(32)27-12-17-9-10-30(13-17)24-18-8-7-16(3)11-20(18)28-23(29-24)22-19(26)5-4-6-21(22)31;;;/h4-8,11,15,17,31H,9-10,12-14H2,1-3H3,(H,27,32);3*1H/t17-;;;/m0.../s1
InChIKeyMONNGJCRKBXVJE-FCQHKQNSSA-N
XLogP5.40
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate;molecular hydrogen?
The IUPAC name of 2-methylpropyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate;molecular hydrogen (CID 159626293) is 2-methylpropyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate;molecular hydrogen.
What is the SMILES notation for 2-methylpropyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate;molecular hydrogen?
The canonical SMILES for 2-methylpropyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate;molecular hydrogen is Cc1ccc2c(N3CC[C@@H](CNC(=O)OCC(C)C)C3)nc(-c3c(O)cccc3F)nc2c1.[H][H].[H][H].[H][H].
What is the InChIKey of 2-methylpropyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate;molecular hydrogen?
The InChIKey is MONNGJCRKBXVJE-FCQHKQNSSA-N. The full InChI is InChI=1S/C25H29FN4O3.3H2/c1-15(2)14-33-25(32)27-12-17-9-10-30(13-17)24-18-8-7-16(3)11-20(18)28-23(29-24)22-19(26)5-4-6-21(22)31;;;/h4-8,11,15,17,31H,9-10,12-14H2,1-3H3,(H,27,32);3*1H/t17-;;;/m0.../s1.
What are the key properties of 2-methylpropyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate;molecular hydrogen?
2-methylpropyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate;molecular hydrogen has a molecular weight of 458.58 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate;molecular hydrogen is sourced from PubChem (CID 159626293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).