(6S,9aS)-N-[(3-bromo-4-fluorophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

C30H32BrFN4O3 — CID 177372114

IUPAC(6S,9aS)-N-[(3-bromo-4-fluorophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
SMILESCC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(F)c(Br)c3)CCC(=O)N12
InChIInChI=1S/C30H32BrFN4O3/c1-3-19(2)28-29(38)34(17-22-9-6-8-21-7-4-5-10-23(21)22)18-26-35(14-13-27(37)36(26)28)30(39)33-16-20-11-12-25(32)24(31)15-20/h4-12,15,19,26,28H,3,13-14,16-18H2,1-2H3,(H,33,39)/t19-,26+,28-/m0/s1
InChIKeyGRQYNJGGBQTOOG-QBLOJZIGSA-N
MW595.51 g/mol
LogP5.27
Rot. Bonds6

About (6S,9aS)-N-[(3-bromo-4-fluorophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

(6S,9aS)-N-[(3-bromo-4-fluorophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide (PubChem CID 177372114) has the molecular formula C30H32BrFN4O3 and a molecular weight of 595.51 g/mol. Its IUPAC name is (6S,9aS)-N-[(3-bromo-4-fluorophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-[(3-bromo-4-fluorophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
PubChem CID177372114
Molecular FormulaC30H32BrFN4O3
Molecular Weight595.51 g/mol
Exact Mass594.16
IUPAC Name(6S,9aS)-N-[(3-bromo-4-fluorophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
SMILESCC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(F)c(Br)c3)CCC(=O)N12
InChIInChI=1S/C30H32BrFN4O3/c1-3-19(2)28-29(38)34(17-22-9-6-8-21-7-4-5-10-23(21)22)18-26-35(14-13-27(37)36(26)28)30(39)33-16-20-11-12-25(32)24(31)15-20/h4-12,15,19,26,28H,3,13-14,16-18H2,1-2H3,(H,33,39)/t19-,26+,28-/m0/s1
InChIKeyGRQYNJGGBQTOOG-QBLOJZIGSA-N
XLogP5.27
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S,9aS)-N-[(3-bromo-4-fluorophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-[(3-bromo-4-fluorophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-[(3-bromo-4-fluorophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide (CID 177372114) is (6S,9aS)-N-[(3-bromo-4-fluorophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-N-[(3-bromo-4-fluorophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-[(3-bromo-4-fluorophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide is CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(F)c(Br)c3)CCC(=O)N12.
What is the InChIKey of (6S,9aS)-N-[(3-bromo-4-fluorophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The InChIKey is GRQYNJGGBQTOOG-QBLOJZIGSA-N. The full InChI is InChI=1S/C30H32BrFN4O3/c1-3-19(2)28-29(38)34(17-22-9-6-8-21-7-4-5-10-23(21)22)18-26-35(14-13-27(37)36(26)28)30(39)33-16-20-11-12-25(32)24(31)15-20/h4-12,15,19,26,28H,3,13-14,16-18H2,1-2H3,(H,33,39)/t19-,26+,28-/m0/s1.
What are the key properties of (6S,9aS)-N-[(3-bromo-4-fluorophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
(6S,9aS)-N-[(3-bromo-4-fluorophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide has a molecular weight of 595.51 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-[(3-bromo-4-fluorophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide is sourced from PubChem (CID 177372114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).