(6S)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C27H33F2N5O4 — CID 70852106

IUPAC(6S)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCC(C)[C@H]1C(=O)N(CCOCc2ccc(F)cc2)CC2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C27H33F2N5O4/c1-18(2)25-26(36)32(12-13-38-17-20-6-10-22(29)11-7-20)15-23-33(25)24(35)16-31(3)34(23)27(37)30-14-19-4-8-21(28)9-5-19/h4-11,18,23,25H,12-17H2,1-3H3,(H,30,37)/t23?,25-/m0/s1
InChIKeyNYKNZYIBGRAJTP-YNMFNDETSA-N
MW529.59 g/mol
LogP2.58
Rot. Bonds8

About (6S)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 70852106) has the molecular formula C27H33F2N5O4 and a molecular weight of 529.59 g/mol. Its IUPAC name is (6S)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID70852106
Molecular FormulaC27H33F2N5O4
Molecular Weight529.59 g/mol
Exact Mass529.25
IUPAC Name(6S)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCC(C)[C@H]1C(=O)N(CCOCc2ccc(F)cc2)CC2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C27H33F2N5O4/c1-18(2)25-26(36)32(12-13-38-17-20-6-10-22(29)11-7-20)15-23-33(25)24(35)16-31(3)34(23)27(37)30-14-19-4-8-21(28)9-5-19/h4-11,18,23,25H,12-17H2,1-3H3,(H,30,37)/t23?,25-/m0/s1
InChIKeyNYKNZYIBGRAJTP-YNMFNDETSA-N
XLogP2.58
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(6S,9aS)-8-[2-[(2-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889624
(6S,9aS)-N-[(4-fluorophenyl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888915
(6S,9aS)-N-benzyl-2-ethyl-8-[2-[(4-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640945
2-[(6S,9aS)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58888456
(6S,9aS)-8-[2-(2,3-dihydrothiophen-5-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70973910
3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58889730
(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889916
(6S,9aS)-N,8-bis[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887688
(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889790
(6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888386
2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58887907
(6S,9aS)-N,6-dibenzyl-2-methyl-4,7-dioxo-8-(2-phenylmethoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889110

Frequently Asked Questions

What is the IUPAC name of (6S)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 70852106) is (6S)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CC(C)[C@H]1C(=O)N(CCOCc2ccc(F)cc2)CC2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (6S)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is NYKNZYIBGRAJTP-YNMFNDETSA-N. The full InChI is InChI=1S/C27H33F2N5O4/c1-18(2)25-26(36)32(12-13-38-17-20-6-10-22(29)11-7-20)15-23-33(25)24(35)16-31(3)34(23)27(37)30-14-19-4-8-21(28)9-5-19/h4-11,18,23,25H,12-17H2,1-3H3,(H,30,37)/t23?,25-/m0/s1.
What are the key properties of (6S)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 70852106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).