tert-butyl 3-[[6-(4-fluorophenoxy)-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate

C32H34FN3O4 — CID 23631025

IUPACtert-butyl 3-[[6-(4-fluorophenoxy)-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
SMILESCc1ccccc1-c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1CC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H34FN3O4/c1-21-8-5-6-10-26(21)29-34-28-16-15-25(39-24-13-11-23(33)12-14-24)18-27(28)30(37)36(29)20-22-9-7-17-35(19-22)31(38)40-32(2,3)4/h5-6,8,10-16,18,22H,7,9,17,19-20H2,1-4H3
InChIKeyYWNBUIXXZBIZJS-UHFFFAOYSA-N
MW543.64 g/mol
LogP6.95
Rot. Bonds5

About tert-butyl 3-[[6-(4-fluorophenoxy)-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate

tert-butyl 3-[[6-(4-fluorophenoxy)-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate (PubChem CID 23631025) has the molecular formula C32H34FN3O4 and a molecular weight of 543.64 g/mol. Its IUPAC name is tert-butyl 3-[[6-(4-fluorophenoxy)-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-(4-fluorophenoxy)-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
PubChem CID23631025
Molecular FormulaC32H34FN3O4
Molecular Weight543.64 g/mol
Exact Mass543.25
IUPAC Nametert-butyl 3-[[6-(4-fluorophenoxy)-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
SMILESCc1ccccc1-c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1CC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H34FN3O4/c1-21-8-5-6-10-26(21)29-34-28-16-15-25(39-24-13-11-23(33)12-14-24)18-27(28)30(37)36(29)20-22-9-7-17-35(19-22)31(38)40-32(2,3)4/h5-6,8,10-16,18,22H,7,9,17,19-20H2,1-4H3
InChIKeyYWNBUIXXZBIZJS-UHFFFAOYSA-N
XLogP6.95
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[6-(4-fluorophenoxy)-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[[6-hydroxy-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
CID 91566879
3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-2-(2-methylphenyl)-6-(2,2,3,3-tetrafluoropropoxy)quinazolin-4-one
CID 143174797
6-(N-ethyl-4-fluoroanilino)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
CID 143175311
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092
tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 86619793
tert-butyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97172222
6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one;3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-6-(4-methylphenoxy)-2-(2-methylphenyl)quinazolin-4-one;2-[2-fluoro-4-(2-(18F)fluoroethoxy)phenyl]-6-(4-methylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 163777443
6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[[1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl]quinazolin-4-one
CID 143174699
6-[3-(hydroxymethyl)phenyl]-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
CID 143175138
3-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-6-(3-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one
CID 143175175
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
3-[[1-(cyclobutylmethyl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)quinazolin-4-one
CID 143175272

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-(4-fluorophenoxy)-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-(4-fluorophenoxy)-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate (CID 23631025) is tert-butyl 3-[[6-(4-fluorophenoxy)-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-(4-fluorophenoxy)-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-(4-fluorophenoxy)-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate is Cc1ccccc1-c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1CC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[6-(4-fluorophenoxy)-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate?
The InChIKey is YWNBUIXXZBIZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O4/c1-21-8-5-6-10-26(21)29-34-28-16-15-25(39-24-13-11-23(33)12-14-24)18-27(28)30(37)36(29)20-22-9-7-17-35(19-22)31(38)40-32(2,3)4/h5-6,8,10-16,18,22H,7,9,17,19-20H2,1-4H3.
What are the key properties of tert-butyl 3-[[6-(4-fluorophenoxy)-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[6-(4-fluorophenoxy)-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate has a molecular weight of 543.64 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-(4-fluorophenoxy)-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 23631025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).