tert-butyl 4-[1-[(4-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinazolin-5-yl]piperazine-1-carboxylate

C24H29FN4O3 — CID 69114931

IUPACtert-butyl 4-[1-[(4-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinazolin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2CNC(=O)N3Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H29FN4O3/c1-24(2,3)32-23(31)28-13-11-27(12-14-28)20-5-4-6-21-19(20)15-26-22(30)29(21)16-17-7-9-18(25)10-8-17/h4-10H,11-16H2,1-3H3,(H,26,30)
InChIKeySSIKFESYWPVPFT-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.11
Rot. Bonds3

About tert-butyl 4-[1-[(4-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinazolin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[(4-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinazolin-5-yl]piperazine-1-carboxylate (PubChem CID 69114931) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is tert-butyl 4-[1-[(4-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinazolin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(4-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinazolin-5-yl]piperazine-1-carboxylate
PubChem CID69114931
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Nametert-butyl 4-[1-[(4-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinazolin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2CNC(=O)N3Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H29FN4O3/c1-24(2,3)32-23(31)28-13-11-27(12-14-28)20-5-4-6-21-19(20)15-26-22(30)29(21)16-17-7-9-18(25)10-8-17/h4-10H,11-16H2,1-3H3,(H,26,30)
InChIKeySSIKFESYWPVPFT-UHFFFAOYSA-N
XLogP4.11
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[1-[(4-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinazolin-5-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[2-(aminomethyl)-3-(benzylamino)-6-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-(1-benzyl-6-fluoro-2-oxo-3,4-dihydroquinazolin-5-yl)piperazine-1-carboxylate;carbonyl dichloride
CID 159637931
tert-butyl 4-(1-benzyl-2-oxo-4H-3,1-benzoxazin-5-yl)piperazine-1-carboxylate;tert-butyl 4-(2-oxo-1,4-dihydro-3,1-benzoxazin-5-yl)piperazine-1-carboxylate
CID 159067716
tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 66765315
tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate
CID 21070954
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
CID 69420021
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[(4-fluorophenyl)methyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 170439481
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(4-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinazolin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(4-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinazolin-5-yl]piperazine-1-carboxylate (CID 69114931) is tert-butyl 4-[1-[(4-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinazolin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(4-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinazolin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(4-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinazolin-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc3c2CNC(=O)N3Cc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[1-[(4-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinazolin-5-yl]piperazine-1-carboxylate?
The InChIKey is SSIKFESYWPVPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-24(2,3)32-23(31)28-13-11-27(12-14-28)20-5-4-6-21-19(20)15-26-22(30)29(21)16-17-7-9-18(25)10-8-17/h4-10H,11-16H2,1-3H3,(H,26,30).
What are the key properties of tert-butyl 4-[1-[(4-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinazolin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[(4-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinazolin-5-yl]piperazine-1-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(4-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinazolin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 69114931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).