(6S)-N-[(5-fluorocyclohepta-1,6-dien-1-yl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C30H34FN5O3 — CID 143146030

About (6S)-N-[(5-fluorocyclohepta-1,6-dien-1-yl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S)-N-[(5-fluorocyclohepta-1,6-dien-1-yl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 143146030) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is (6S)-N-[(5-fluorocyclohepta-1,6-dien-1-yl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-[(5-fluorocyclohepta-1,6-dien-1-yl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 143146030
• Molecular Formula: C30H34FN5O3
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.26
• IUPAC Name: (6S)-N-[(5-fluorocyclohepta-1,6-dien-1-yl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C[C@@H](c1ccccc1)N1CC2N(C(=O)CN(C)N2C(=O)NCC2=CCCC(F)C=C2)[C@@H](c2ccccc2)C1=O
• InChI: InChI=1S/C30H34FN5O3/c1-21(23-11-5-3-6-12-23)34-19-26-35(28(29(34)38)24-13-7-4-8-14-24)27(37)20-33(2)36(26)30(39)32-18-22-10-9-15-25(31)17-16-22/h3-8,10-14,16-17,21,25-26,28H,9,15,18-20H2,1-2H3,(H,32,39)/t21-,25?,26?,28-/m0/s1
• InChIKey: IDTMFJIDMKMZEZ-PSPRWRJISA-N
• XLogP: 3.97
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(5-fluorocyclohepta-1,6-dien-1-yl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S)-N-[(5-fluorocyclohepta-1,6-dien-1-yl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 143146030) is (6S)-N-[(5-fluorocyclohepta-1,6-dien-1-yl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S)-N-[(5-fluorocyclohepta-1,6-dien-1-yl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S)-N-[(5-fluorocyclohepta-1,6-dien-1-yl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C[C@@H](c1ccccc1)N1CC2N(C(=O)CN(C)N2C(=O)NCC2=CCCC(F)C=C2)[C@@H](c2ccccc2)C1=O.

What is the InChIKey of (6S)-N-[(5-fluorocyclohepta-1,6-dien-1-yl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is IDTMFJIDMKMZEZ-PSPRWRJISA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-21(23-11-5-3-6-12-23)34-19-26-35(28(29(34)38)24-13-7-4-8-14-24)27(37)20-33(2)36(26)30(39)32-18-22-10-9-15-25(31)17-16-22/h3-8,10-14,16-17,21,25-26,28H,9,15,18-20H2,1-2H3,(H,32,39)/t21-,25?,26?,28-/m0/s1.

What are the key properties of (6S)-N-[(5-fluorocyclohepta-1,6-dien-1-yl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S)-N-[(5-fluorocyclohepta-1,6-dien-1-yl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 531.63 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-[(5-fluorocyclohepta-1,6-dien-1-yl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 143146030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).