(6S,9aS)-N-benzyl-2-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C41H35F2N7O5 — CID 157445494

IUPAC(6S,9aS)-N-benzyl-2-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESO=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CN(Cc3cc(-c4ccc(F)cc4F)no3)N(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ncccc12
InChIInChI=1S/C41H35F2N7O5/c42-29-13-16-33(34(43)19-29)36-20-31(55-46-36)23-48-25-39(52)49-37(18-26-11-14-30(51)15-12-26)40(53)47(22-28-8-4-10-35-32(28)9-5-17-44-35)24-38(49)50(48)41(54)45-21-27-6-2-1-3-7-27/h1-17,19-20,37-38,51H,18,21-25H2,(H,45,54)/t37-,38-/m0/s1
InChIKeyBSEBWXORNHHBKO-UWXQCODUSA-N
MW743.77 g/mol
LogP5.62
Rot. Bonds9

About (6S,9aS)-N-benzyl-2-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-2-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 157445494) has the molecular formula C41H35F2N7O5 and a molecular weight of 743.77 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-2-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-2-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID157445494
Molecular FormulaC41H35F2N7O5
Molecular Weight743.77 g/mol
Exact Mass743.27
IUPAC Name(6S,9aS)-N-benzyl-2-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESO=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CN(Cc3cc(-c4ccc(F)cc4F)no3)N(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ncccc12
InChIInChI=1S/C41H35F2N7O5/c42-29-13-16-33(34(43)19-29)36-20-31(55-46-36)23-48-25-39(52)49-37(18-26-11-14-30(51)15-12-26)40(53)47(22-28-8-4-10-35-32(28)9-5-17-44-35)24-38(49)50(48)41(54)45-21-27-6-2-1-3-7-27/h1-17,19-20,37-38,51H,18,21-25H2,(H,45,54)/t37-,38-/m0/s1
InChIKeyBSEBWXORNHHBKO-UWXQCODUSA-N
XLogP5.62
TPSA135.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.77
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6S,9aS)-N-benzyl-2-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-2-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-2-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 157445494) is (6S,9aS)-N-benzyl-2-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-N-benzyl-2-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-2-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CN(Cc3cc(-c4ccc(F)cc4F)no3)N(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ncccc12.
What is the InChIKey of (6S,9aS)-N-benzyl-2-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is BSEBWXORNHHBKO-UWXQCODUSA-N. The full InChI is InChI=1S/C41H35F2N7O5/c42-29-13-16-33(34(43)19-29)36-20-31(55-46-36)23-48-25-39(52)49-37(18-26-11-14-30(51)15-12-26)40(53)47(22-28-8-4-10-35-32(28)9-5-17-44-35)24-38(49)50(48)41(54)45-21-27-6-2-1-3-7-27/h1-17,19-20,37-38,51H,18,21-25H2,(H,45,54)/t37-,38-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-2-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-2-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 743.77 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-2-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 157445494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).