ethyl 3-[2-(2-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate

C27H32FN3O5 — CID 86600244

IUPACethyl 3-[2-(2-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C)n(-c3ccc(OCCCN4CCCC4)cc3OCCF)c(=O)c2c1
InChIInChI=1S/C27H32FN3O5/c1-3-34-27(33)20-7-9-23-22(17-20)26(32)31(19(2)29-23)24-10-8-21(18-25(24)36-16-11-28)35-15-6-14-30-12-4-5-13-30/h7-10,17-18H,3-6,11-16H2,1-2H3
InChIKeyZZDAEABFRIGLPU-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.08
Rot. Bonds11

About ethyl 3-[2-(2-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate

ethyl 3-[2-(2-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate (PubChem CID 86600244) has the molecular formula C27H32FN3O5 and a molecular weight of 497.57 g/mol. Its IUPAC name is ethyl 3-[2-(2-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(2-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate
PubChem CID86600244
Molecular FormulaC27H32FN3O5
Molecular Weight497.57 g/mol
Exact Mass497.23
IUPAC Nameethyl 3-[2-(2-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C)n(-c3ccc(OCCCN4CCCC4)cc3OCCF)c(=O)c2c1
InChIInChI=1S/C27H32FN3O5/c1-3-34-27(33)20-7-9-23-22(17-20)26(32)31(19(2)29-23)24-10-8-21(18-25(24)36-16-11-28)35-15-6-14-30-12-4-5-13-30/h7-10,17-18H,3-6,11-16H2,1-2H3
InChIKeyZZDAEABFRIGLPU-UHFFFAOYSA-N
XLogP4.08
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-(1-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate
CID 23151352
3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[4,3-d]pyrimidin-4-one
CID 87677054
3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one
CID 87675182
3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one
CID 157234450
2,6-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11509385
2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-6-pyridin-4-ylquinazolin-4-one
CID 11669670
3-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one
CID 11581919
2-methyl-6-(3-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11583574
7-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11596368
N-[2-methyl-4-oxo-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-6-yl]methanesulfonamide
CID 11547318
methyl 6-(3-piperidin-1-ylpropoxy)naphthalene-2-carboxylate
CID 58933893
N-[2-methyl-4-oxo-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-7-yl]hexanamide
CID 11576791

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate?
The IUPAC name of ethyl 3-[2-(2-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate (CID 86600244) is ethyl 3-[2-(2-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate.
What is the SMILES notation for ethyl 3-[2-(2-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate?
The canonical SMILES for ethyl 3-[2-(2-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate is CCOC(=O)c1ccc2nc(C)n(-c3ccc(OCCCN4CCCC4)cc3OCCF)c(=O)c2c1.
What is the InChIKey of ethyl 3-[2-(2-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate?
The InChIKey is ZZDAEABFRIGLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O5/c1-3-34-27(33)20-7-9-23-22(17-20)26(32)31(19(2)29-23)24-10-8-21(18-25(24)36-16-11-28)35-15-6-14-30-12-4-5-13-30/h7-10,17-18H,3-6,11-16H2,1-2H3.
What are the key properties of ethyl 3-[2-(2-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate?
ethyl 3-[2-(2-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 4.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate is sourced from PubChem (CID 86600244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).