tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C38H43ClFN5O4 — CID 155090556

IUPACtert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nc(CN3CCC(N4Cc5ccccc5N(CCc5ccc(Cl)cc5F)C4=O)CC3)n(CC3CCO3)c2c1
InChIInChI=1S/C38H43ClFN5O4/c1-38(2,3)49-36(46)26-9-11-32-34(20-26)45(23-30-15-19-48-30)35(41-32)24-42-16-13-29(14-17-42)44-22-27-6-4-5-7-33(27)43(37(44)47)18-12-25-8-10-28(39)21-31(25)40/h4-11,20-21,29-30H,12-19,22-24H2,1-3H3
InChIKeySRQSSPVHFXBDGI-UHFFFAOYSA-N
MW688.24 g/mol
LogP7.22
Rot. Bonds9

About tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 155090556) has the molecular formula C38H43ClFN5O4 and a molecular weight of 688.24 g/mol. Its IUPAC name is tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
PubChem CID155090556
Molecular FormulaC38H43ClFN5O4
Molecular Weight688.24 g/mol
Exact Mass687.30
IUPAC Nametert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nc(CN3CCC(N4Cc5ccccc5N(CCc5ccc(Cl)cc5F)C4=O)CC3)n(CC3CCO3)c2c1
InChIInChI=1S/C38H43ClFN5O4/c1-38(2,3)49-36(46)26-9-11-32-34(20-26)45(23-30-15-19-48-30)35(41-32)24-42-16-13-29(14-17-42)44-22-27-6-4-5-7-33(27)43(37(44)47)18-12-25-8-10-28(39)21-31(25)40/h4-11,20-21,29-30H,12-19,22-24H2,1-3H3
InChIKeySRQSSPVHFXBDGI-UHFFFAOYSA-N
XLogP7.22
TPSA80.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.24
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 155090556) is tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is CC(C)(C)OC(=O)c1ccc2nc(CN3CCC(N4Cc5ccccc5N(CCc5ccc(Cl)cc5F)C4=O)CC3)n(CC3CCO3)c2c1.
What is the InChIKey of tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is SRQSSPVHFXBDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClFN5O4/c1-38(2,3)49-36(46)26-9-11-32-34(20-26)45(23-30-15-19-48-30)35(41-32)24-42-16-13-29(14-17-42)44-22-27-6-4-5-7-33(27)43(37(44)47)18-12-25-8-10-28(39)21-31(25)40/h4-11,20-21,29-30H,12-19,22-24H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 688.24 g/mol, XLogP of 7.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 155090556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).