5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]-2-fluorobenzonitrile

C31H29FN6O3 — CID 121395437

IUPAC5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]-2-fluorobenzonitrile
SMILESCOc1cc2ncnc(N3CCC(CN4Cc5ccccc5N(c5ccc(F)c(C#N)c5)C4=O)CC3)c2cc1OC
InChIInChI=1S/C31H29FN6O3/c1-40-28-14-24-26(15-29(28)41-2)34-19-35-30(24)36-11-9-20(10-12-36)17-37-18-21-5-3-4-6-27(21)38(31(37)39)23-7-8-25(32)22(13-23)16-33/h3-8,13-15,19-20H,9-12,17-18H2,1-2H3
InChIKeySTWRRCLLHUNQOS-UHFFFAOYSA-N
MW552.61 g/mol
LogP5.65
Rot. Bonds6

About 5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]-2-fluorobenzonitrile

5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]-2-fluorobenzonitrile (PubChem CID 121395437) has the molecular formula C31H29FN6O3 and a molecular weight of 552.61 g/mol. Its IUPAC name is 5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]-2-fluorobenzonitrile
PubChem CID121395437
Molecular FormulaC31H29FN6O3
Molecular Weight552.61 g/mol
Exact Mass552.23
IUPAC Name5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]-2-fluorobenzonitrile
SMILESCOc1cc2ncnc(N3CCC(CN4Cc5ccccc5N(c5ccc(F)c(C#N)c5)C4=O)CC3)c2cc1OC
InChIInChI=1S/C31H29FN6O3/c1-40-28-14-24-26(15-29(28)41-2)34-19-35-30(24)36-11-9-20(10-12-36)17-37-18-21-5-3-4-6-27(21)38(31(37)39)23-7-8-25(32)22(13-23)16-33/h3-8,13-15,19-20H,9-12,17-18H2,1-2H3
InChIKeySTWRRCLLHUNQOS-UHFFFAOYSA-N
XLogP5.65
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]-2-fluorobenzonitrile (CID 121395437) is 5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]-2-fluorobenzonitrile is COc1cc2ncnc(N3CCC(CN4Cc5ccccc5N(c5ccc(F)c(C#N)c5)C4=O)CC3)c2cc1OC.
What is the InChIKey of 5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]-2-fluorobenzonitrile?
The InChIKey is STWRRCLLHUNQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O3/c1-40-28-14-24-26(15-29(28)41-2)34-19-35-30(24)36-11-9-20(10-12-36)17-37-18-21-5-3-4-6-27(21)38(31(37)39)23-7-8-25(32)22(13-23)16-33/h3-8,13-15,19-20H,9-12,17-18H2,1-2H3.
What are the key properties of 5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]-2-fluorobenzonitrile?
5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]-2-fluorobenzonitrile has a molecular weight of 552.61 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 121395437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).