2-[(4aS)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]acetic acid

C18H22N4O5 — CID 169207593

IUPAC2-[(4aS)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]acetic acid
SMILESCc1cc(N2CCC(=O)NC2=O)cc2c1N1CCN(CC(=O)O)C[C@H]1CO2
InChIInChI=1S/C18H22N4O5/c1-11-6-12(22-3-2-15(23)19-18(22)26)7-14-17(11)21-5-4-20(9-16(24)25)8-13(21)10-27-14/h6-7,13H,2-5,8-10H2,1H3,(H,24,25)(H,19,23,26)/t13-/m0/s1
InChIKeyQVWDZKYNFVZUER-ZDUSSCGKSA-N
MW374.40 g/mol
LogP0.41
Rot. Bonds3

About 2-[(4aS)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]acetic acid

2-[(4aS)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]acetic acid (PubChem CID 169207593) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[(4aS)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(4aS)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]acetic acid
PubChem CID169207593
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name2-[(4aS)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]acetic acid
SMILESCc1cc(N2CCC(=O)NC2=O)cc2c1N1CCN(CC(=O)O)C[C@H]1CO2
InChIInChI=1S/C18H22N4O5/c1-11-6-12(22-3-2-15(23)19-18(22)26)7-14-17(11)21-5-4-20(9-16(24)25)8-13(21)10-27-14/h6-7,13H,2-5,8-10H2,1H3,(H,24,25)(H,19,23,26)/t13-/m0/s1
InChIKeyQVWDZKYNFVZUER-ZDUSSCGKSA-N
XLogP0.41
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]acetic acid?
The IUPAC name of 2-[(4aS)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]acetic acid (CID 169207593) is 2-[(4aS)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]acetic acid.
What is the SMILES notation for 2-[(4aS)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]acetic acid?
The canonical SMILES for 2-[(4aS)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]acetic acid is Cc1cc(N2CCC(=O)NC2=O)cc2c1N1CCN(CC(=O)O)C[C@H]1CO2.
What is the InChIKey of 2-[(4aS)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]acetic acid?
The InChIKey is QVWDZKYNFVZUER-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-11-6-12(22-3-2-15(23)19-18(22)26)7-14-17(11)21-5-4-20(9-16(24)25)8-13(21)10-27-14/h6-7,13H,2-5,8-10H2,1H3,(H,24,25)(H,19,23,26)/t13-/m0/s1.
What are the key properties of 2-[(4aS)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]acetic acid?
2-[(4aS)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]acetic acid has a molecular weight of 374.40 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]acetic acid is sourced from PubChem (CID 169207593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).