2-[[2-[(3R)-3-aminopiperidin-1-yl]-7-fluoro-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile

C22H22FN5O2 — CID 16658104

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-7-fluoro-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile
SMILESCOc1cc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc2cc1F
InChIInChI=1S/C22H22FN5O2/c1-30-20-9-17-19(10-18(20)23)26-22(27-8-4-7-16(25)13-27)28(21(17)29)12-15-6-3-2-5-14(15)11-24/h2-3,5-6,9-10,16H,4,7-8,12-13,25H2,1H3/t16-/m1/s1
InChIKeyQYOZNVCKISSENR-MRXNPFEDSA-N
MW407.45 g/mol
LogP2.39
Rot. Bonds4

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-7-fluoro-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-7-fluoro-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile (PubChem CID 16658104) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-7-fluoro-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-7-fluoro-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile
PubChem CID16658104
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-7-fluoro-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile
SMILESCOc1cc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc2cc1F
InChIInChI=1S/C22H22FN5O2/c1-30-20-9-17-19(10-18(20)23)26-22(27-8-4-7-16(25)13-27)28(21(17)29)12-15-6-3-2-5-14(15)11-24/h2-3,5-6,9-10,16H,4,7-8,12-13,25H2,1H3/t16-/m1/s1
InChIKeyQYOZNVCKISSENR-MRXNPFEDSA-N
XLogP2.39
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-7-fluoro-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-7-fluoro-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile (CID 16658104) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-7-fluoro-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-7-fluoro-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-7-fluoro-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile is COc1cc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc2cc1F.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-7-fluoro-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The InChIKey is QYOZNVCKISSENR-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-30-20-9-17-19(10-18(20)23)26-22(27-8-4-7-16(25)13-27)28(21(17)29)12-15-6-3-2-5-14(15)11-24/h2-3,5-6,9-10,16H,4,7-8,12-13,25H2,1H3/t16-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-7-fluoro-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-7-fluoro-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile has a molecular weight of 407.45 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-7-fluoro-6-methoxy-4-oxoquinazolin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 16658104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).