(2S)-2-benzyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic acid

C25H22N2O6 — CID 70368615

IUPAC(2S)-2-benzyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic acid
SMILESO=C(O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCOC1[C@@H]2Cc1ccccc1
InChIInChI=1S/C25H22N2O6/c28-21-18(25(30)31)14-27-19(13-16-7-3-1-4-8-16)24-26(11-12-32-24)23(29)20(27)22(21)33-15-17-9-5-2-6-10-17/h1-10,14,19,24H,11-13,15H2,(H,30,31)/t19-,24?/m0/s1
InChIKeyFEXCXGHSXAZBNE-XGLRFROISA-N
MW446.46 g/mol
LogP2.72
Rot. Bonds6

About (2S)-2-benzyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic acid

(2S)-2-benzyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic acid (PubChem CID 70368615) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is (2S)-2-benzyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic acid
PubChem CID70368615
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name(2S)-2-benzyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic acid
SMILESO=C(O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCOC1[C@@H]2Cc1ccccc1
InChIInChI=1S/C25H22N2O6/c28-21-18(25(30)31)14-27-19(13-16-7-3-1-4-8-16)24-26(11-12-32-24)23(29)20(27)22(21)33-15-17-9-5-2-6-10-17/h1-10,14,19,24H,11-13,15H2,(H,30,31)/t19-,24?/m0/s1
InChIKeyFEXCXGHSXAZBNE-XGLRFROISA-N
XLogP2.72
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-13-acetyl-2-benzhydryl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;bis((2S,3S)-13-acetyl-2-benzhydryl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione);(2S,3S)-2-benzhydryl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid;(2S,3S)-2-benzhydryl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 160989222
(4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid
CID 121422043
(1S,10S)-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxylic acid
CID 163235159
[(2S,3R)-2-benzyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
CID 172970004
(2S,3S)-2-benzyl-11-hydroxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 70368636
(3R)-13-acetyl-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 159448322
(4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 158692685
(1R,12S)-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxylic acid
CID 122591081
11-phenylmethoxy-3-oxa-8,17-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-10,13-diene-9,12-dione
CID 134573016
14-benzyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164590386
(1S)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 159579266
methyl 1,8-dioxo-9-phenylmethoxy-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate
CID 130410671

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic acid?
The IUPAC name of (2S)-2-benzyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic acid (CID 70368615) is (2S)-2-benzyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic acid.
What is the SMILES notation for (2S)-2-benzyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic acid?
The canonical SMILES for (2S)-2-benzyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic acid is O=C(O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCOC1[C@@H]2Cc1ccccc1.
What is the InChIKey of (2S)-2-benzyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic acid?
The InChIKey is FEXCXGHSXAZBNE-XGLRFROISA-N. The full InChI is InChI=1S/C25H22N2O6/c28-21-18(25(30)31)14-27-19(13-16-7-3-1-4-8-16)24-26(11-12-32-24)23(29)20(27)22(21)33-15-17-9-5-2-6-10-17/h1-10,14,19,24H,11-13,15H2,(H,30,31)/t19-,24?/m0/s1.
What are the key properties of (2S)-2-benzyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic acid?
(2S)-2-benzyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic acid has a molecular weight of 446.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic acid is sourced from PubChem (CID 70368615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).