tert-butyl 4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate

C26H29FN4O3 — CID 121374265

IUPACtert-butyl 4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2Cc3ccccc3N(c3ccc(F)c(C#N)c3)C2=O)CC1
InChIInChI=1S/C26H29FN4O3/c1-26(2,3)34-25(33)29-12-10-18(11-13-29)16-30-17-19-6-4-5-7-23(19)31(24(30)32)21-8-9-22(27)20(14-21)15-28/h4-9,14,18H,10-13,16-17H2,1-3H3
InChIKeyVPRMLLQDAHUTRY-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.42
Rot. Bonds3

About tert-butyl 4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate (PubChem CID 121374265) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is tert-butyl 4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate
PubChem CID121374265
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Nametert-butyl 4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2Cc3ccccc3N(c3ccc(F)c(C#N)c3)C2=O)CC1
InChIInChI=1S/C26H29FN4O3/c1-26(2,3)34-25(33)29-12-10-18(11-13-29)16-30-17-19-6-4-5-7-23(19)31(24(30)32)21-8-9-22(27)20(14-21)15-28/h4-9,14,18H,10-13,16-17H2,1-3H3
InChIKeyVPRMLLQDAHUTRY-UHFFFAOYSA-N
XLogP5.42
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[6-cyano-1-(2-cyano-4-pyridinyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate
CID 121374278
tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
CID 21078312
tert-butyl 4-[(2-oxo-3-phenyl-1,3-diazinan-1-yl)methyl]piperidine-1-carboxylate
CID 174334692
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
tert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate
CID 70077895
tert-butyl 4-[4-(3-cyano-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate
CID 67082466
tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 15947412
tert-butyl 4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate
CID 170835784
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate
CID 155929643
tert-butyl 4-[(2-cyano-6-methylphenoxy)methyl]piperidine-1-carboxylate
CID 141498366
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate (CID 121374265) is tert-butyl 4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2Cc3ccccc3N(c3ccc(F)c(C#N)c3)C2=O)CC1.
What is the InChIKey of tert-butyl 4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate?
The InChIKey is VPRMLLQDAHUTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-26(2,3)34-25(33)29-12-10-18(11-13-29)16-30-17-19-6-4-5-7-23(19)31(24(30)32)21-8-9-22(27)20(14-21)15-28/h4-9,14,18H,10-13,16-17H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 121374265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).