4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile

C27H26FN7O — CID 170262337

IUPAC4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
SMILESCN1CCOc2cc(-c3c(-c4ccc(C#N)c(F)c4)nc4c(N5CCC[C@@H](N)C5)nccn34)ccc21
InChIInChI=1S/C27H26FN7O/c1-33-11-12-36-23-14-18(6-7-22(23)33)25-24(17-4-5-19(15-29)21(28)13-17)32-27-26(31-8-10-35(25)27)34-9-2-3-20(30)16-34/h4-8,10,13-14,20H,2-3,9,11-12,16,30H2,1H3/t20-/m1/s1
InChIKeyKQKATWQIWFNAGH-HXUWFJFHSA-N
MW483.55 g/mol
LogP3.83
Rot. Bonds3

About 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile

4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 170262337) has the molecular formula C27H26FN7O and a molecular weight of 483.55 g/mol. Its IUPAC name is 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
PubChem CID170262337
Molecular FormulaC27H26FN7O
Molecular Weight483.55 g/mol
Exact Mass483.22
IUPAC Name4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
SMILESCN1CCOc2cc(-c3c(-c4ccc(C#N)c(F)c4)nc4c(N5CCC[C@@H](N)C5)nccn34)ccc21
InChIInChI=1S/C27H26FN7O/c1-33-11-12-36-23-14-18(6-7-22(23)33)25-24(17-4-5-19(15-29)21(28)13-17)32-27-26(31-8-10-35(25)27)34-9-2-3-20(30)16-34/h4-8,10,13-14,20H,2-3,9,11-12,16,30H2,1H3/t20-/m1/s1
InChIKeyKQKATWQIWFNAGH-HXUWFJFHSA-N
XLogP3.83
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile (CID 170262337) is 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile is CN1CCOc2cc(-c3c(-c4ccc(C#N)c(F)c4)nc4c(N5CCC[C@@H](N)C5)nccn34)ccc21.
What is the InChIKey of 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?
The InChIKey is KQKATWQIWFNAGH-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26FN7O/c1-33-11-12-36-23-14-18(6-7-22(23)33)25-24(17-4-5-19(15-29)21(28)13-17)32-27-26(31-8-10-35(25)27)34-9-2-3-20(30)16-34/h4-8,10,13-14,20H,2-3,9,11-12,16,30H2,1H3/t20-/m1/s1.
What are the key properties of 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?
4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile has a molecular weight of 483.55 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 170262337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).