2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-4-oxoquinazolin-3-yl]methyl]benzonitrile

C21H20FN5O — CID 16658022

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-4-oxoquinazolin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cccc(F)c2c1=O
InChIInChI=1S/C21H20FN5O/c22-17-8-3-9-18-19(17)20(28)27(12-15-6-2-1-5-14(15)11-23)21(25-18)26-10-4-7-16(24)13-26/h1-3,5-6,8-9,16H,4,7,10,12-13,24H2/t16-/m1/s1
InChIKeyQPRAFCFDOZPSSH-MRXNPFEDSA-N
MW377.42 g/mol
LogP2.38
Rot. Bonds3

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-4-oxoquinazolin-3-yl]methyl]benzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-4-oxoquinazolin-3-yl]methyl]benzonitrile (PubChem CID 16658022) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-4-oxoquinazolin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-4-oxoquinazolin-3-yl]methyl]benzonitrile
PubChem CID16658022
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-4-oxoquinazolin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cccc(F)c2c1=O
InChIInChI=1S/C21H20FN5O/c22-17-8-3-9-18-19(17)20(28)27(12-15-6-2-1-5-14(15)11-23)21(25-18)26-10-4-7-16(24)13-26/h1-3,5-6,8-9,16H,4,7,10,12-13,24H2/t16-/m1/s1
InChIKeyQPRAFCFDOZPSSH-MRXNPFEDSA-N
XLogP2.38
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-4-oxoquinazolin-3-yl]methyl]benzonitrile (CID 16658022) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-4-oxoquinazolin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-4-oxoquinazolin-3-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cccc(F)c2c1=O.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The InChIKey is QPRAFCFDOZPSSH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20FN5O/c22-17-8-3-9-18-19(17)20(28)27(12-15-6-2-1-5-14(15)11-23)21(25-18)26-10-4-7-16(24)13-26/h1-3,5-6,8-9,16H,4,7,10,12-13,24H2/t16-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-4-oxoquinazolin-3-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-4-oxoquinazolin-3-yl]methyl]benzonitrile has a molecular weight of 377.42 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-4-oxoquinazolin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 16658022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).