2-amino-3-(2,3-dichlorophenyl)-6,7,8,9-tetrahydropyrazino[2,3-c]azepin-5-one

C14H12Cl2N4O — CID 159664873

IUPAC2-amino-3-(2,3-dichlorophenyl)-6,7,8,9-tetrahydropyrazino[2,3-c]azepin-5-one
SMILESNc1nc2c(nc1-c1cccc(Cl)c1Cl)C(=O)NCCC2
InChIInChI=1S/C14H12Cl2N4O/c15-8-4-1-3-7(10(8)16)11-13(17)19-9-5-2-6-18-14(21)12(9)20-11/h1,3-4H,2,5-6H2,(H2,17,19)(H,18,21)
InChIKeyMTGUNUMJAVNETD-UHFFFAOYSA-N
MW323.18 g/mol
LogP2.71
Rot. Bonds1

About 2-amino-3-(2,3-dichlorophenyl)-6,7,8,9-tetrahydropyrazino[2,3-c]azepin-5-one

2-amino-3-(2,3-dichlorophenyl)-6,7,8,9-tetrahydropyrazino[2,3-c]azepin-5-one (PubChem CID 159664873) has the molecular formula C14H12Cl2N4O and a molecular weight of 323.18 g/mol. Its IUPAC name is 2-amino-3-(2,3-dichlorophenyl)-6,7,8,9-tetrahydropyrazino[2,3-c]azepin-5-one.

Molecular Properties

Compound Name2-amino-3-(2,3-dichlorophenyl)-6,7,8,9-tetrahydropyrazino[2,3-c]azepin-5-one
PubChem CID159664873
Molecular FormulaC14H12Cl2N4O
Molecular Weight323.18 g/mol
Exact Mass322.04
IUPAC Name2-amino-3-(2,3-dichlorophenyl)-6,7,8,9-tetrahydropyrazino[2,3-c]azepin-5-one
SMILESNc1nc2c(nc1-c1cccc(Cl)c1Cl)C(=O)NCCC2
InChIInChI=1S/C14H12Cl2N4O/c15-8-4-1-3-7(10(8)16)11-13(17)19-9-5-2-6-18-14(21)12(9)20-11/h1,3-4H,2,5-6H2,(H2,17,19)(H,18,21)
InChIKeyMTGUNUMJAVNETD-UHFFFAOYSA-N
XLogP2.71
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,3-dichlorophenyl)-6,7,8,9-tetrahydropyrazino[2,3-c]azepin-5-one?
The IUPAC name of 2-amino-3-(2,3-dichlorophenyl)-6,7,8,9-tetrahydropyrazino[2,3-c]azepin-5-one (CID 159664873) is 2-amino-3-(2,3-dichlorophenyl)-6,7,8,9-tetrahydropyrazino[2,3-c]azepin-5-one.
What is the SMILES notation for 2-amino-3-(2,3-dichlorophenyl)-6,7,8,9-tetrahydropyrazino[2,3-c]azepin-5-one?
The canonical SMILES for 2-amino-3-(2,3-dichlorophenyl)-6,7,8,9-tetrahydropyrazino[2,3-c]azepin-5-one is Nc1nc2c(nc1-c1cccc(Cl)c1Cl)C(=O)NCCC2.
What is the InChIKey of 2-amino-3-(2,3-dichlorophenyl)-6,7,8,9-tetrahydropyrazino[2,3-c]azepin-5-one?
The InChIKey is MTGUNUMJAVNETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O/c15-8-4-1-3-7(10(8)16)11-13(17)19-9-5-2-6-18-14(21)12(9)20-11/h1,3-4H,2,5-6H2,(H2,17,19)(H,18,21).
What are the key properties of 2-amino-3-(2,3-dichlorophenyl)-6,7,8,9-tetrahydropyrazino[2,3-c]azepin-5-one?
2-amino-3-(2,3-dichlorophenyl)-6,7,8,9-tetrahydropyrazino[2,3-c]azepin-5-one has a molecular weight of 323.18 g/mol, XLogP of 2.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,3-dichlorophenyl)-6,7,8,9-tetrahydropyrazino[2,3-c]azepin-5-one is sourced from PubChem (CID 159664873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).