(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

C22H32FN5O4 — CID 58888915

IUPAC(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
SMILESCOCCCN1C[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccc(F)cc2)[C@@H](C(C)C)C1=O
InChIInChI=1S/C22H32FN5O4/c1-15(2)20-21(30)26(10-5-11-32-4)13-18-27(20)19(29)14-25(3)28(18)22(31)24-12-16-6-8-17(23)9-7-16/h6-9,15,18,20H,5,10-14H2,1-4H3,(H,24,31)/t18-,20-/m0/s1
InChIKeyYHVQDEZABZNPAK-ICSRJNTNSA-N
MW449.53 g/mol
LogP1.26
Rot. Bonds7

About (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

(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 (PubChem CID 58888915) has the molecular formula C22H32FN5O4 and a molecular weight of 449.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58888915
Molecular FormulaC22H32FN5O4
Molecular Weight449.53 g/mol
Exact Mass449.24
IUPAC Name(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
SMILESCOCCCN1C[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccc(F)cc2)[C@@H](C(C)C)C1=O
InChIInChI=1S/C22H32FN5O4/c1-15(2)20-21(30)26(10-5-11-32-4)13-18-27(20)19(29)14-25(3)28(18)22(31)24-12-16-6-8-17(23)9-7-16/h6-9,15,18,20H,5,10-14H2,1-4H3,(H,24,31)/t18-,20-/m0/s1
InChIKeyYHVQDEZABZNPAK-ICSRJNTNSA-N
XLogP1.26
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.26
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)-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
(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)-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
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,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-[(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
N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2,6-dimethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142955869
(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-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
(6S,9aS)-N-benzyl-8-[(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 58888255
(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-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58887905

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCCN1C[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccc(F)cc2)[C@@H](C(C)C)C1=O.
What is the InChIKey of (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?
The InChIKey is YHVQDEZABZNPAK-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H32FN5O4/c1-15(2)20-21(30)26(10-5-11-32-4)13-18-27(20)19(29)14-25(3)28(18)22(31)24-12-16-6-8-17(23)9-7-16/h6-9,15,18,20H,5,10-14H2,1-4H3,(H,24,31)/t18-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.53 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58888915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).