benzyl-[6-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamic acid

C31H32ClFN4O6S — CID 68690518

IUPACbenzyl-[6-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamic acid
SMILESCC(C)N1CC2N(C(=O)C(N(Cc3ccccc3)C(=O)O)CN2S(=O)(=O)c2cccc(F)c2)C(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C31H32ClFN4O6S/c1-20(2)34-19-28-36(44(42,43)25-10-6-9-24(33)16-25)18-27(35(31(40)41)17-22-7-4-3-5-8-22)30(39)37(28)26(29(34)38)15-21-11-13-23(32)14-12-21/h3-14,16,20,26-28H,15,17-19H2,1-2H3,(H,40,41)
InChIKeyMNRMCYDQNJSUNI-UHFFFAOYSA-N
MW643.14 g/mol
LogP4.05
Rot. Bonds8

About benzyl-[6-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamic acid

benzyl-[6-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamic acid (PubChem CID 68690518) has the molecular formula C31H32ClFN4O6S and a molecular weight of 643.14 g/mol. Its IUPAC name is benzyl-[6-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[6-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamic acid
PubChem CID68690518
Molecular FormulaC31H32ClFN4O6S
Molecular Weight643.14 g/mol
Exact Mass642.17
IUPAC Namebenzyl-[6-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamic acid
SMILESCC(C)N1CC2N(C(=O)C(N(Cc3ccccc3)C(=O)O)CN2S(=O)(=O)c2cccc(F)c2)C(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C31H32ClFN4O6S/c1-20(2)34-19-28-36(44(42,43)25-10-6-9-24(33)16-25)18-27(35(31(40)41)17-22-7-4-3-5-8-22)30(39)37(28)26(29(34)38)15-21-11-13-23(32)14-12-21/h3-14,16,20,26-28H,15,17-19H2,1-2H3,(H,40,41)
InChIKeyMNRMCYDQNJSUNI-UHFFFAOYSA-N
XLogP4.05
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.14
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl-[6-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl-[6-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamic acid?
The IUPAC name of benzyl-[6-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamic acid (CID 68690518) is benzyl-[6-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamic acid.
What is the SMILES notation for benzyl-[6-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamic acid?
The canonical SMILES for benzyl-[6-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamic acid is CC(C)N1CC2N(C(=O)C(N(Cc3ccccc3)C(=O)O)CN2S(=O)(=O)c2cccc(F)c2)C(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of benzyl-[6-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamic acid?
The InChIKey is MNRMCYDQNJSUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O6S/c1-20(2)34-19-28-36(44(42,43)25-10-6-9-24(33)16-25)18-27(35(31(40)41)17-22-7-4-3-5-8-22)30(39)37(28)26(29(34)38)15-21-11-13-23(32)14-12-21/h3-14,16,20,26-28H,15,17-19H2,1-2H3,(H,40,41).
What are the key properties of benzyl-[6-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamic acid?
benzyl-[6-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamic acid has a molecular weight of 643.14 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[6-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]carbamic acid is sourced from PubChem (CID 68690518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).