(2S,3S)-2-benzyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid

C19H18N2O6 — CID 58067175

IUPAC(2S,3S)-2-benzyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
SMILESO=C(O)c1cn2c(c(O)c1=O)C(=O)N1CCCO[C@H]1[C@@H]2Cc1ccccc1
InChIInChI=1S/C19H18N2O6/c22-15-12(19(25)26)10-21-13(9-11-5-2-1-3-6-11)18-20(7-4-8-27-18)17(24)14(21)16(15)23/h1-3,5-6,10,13,18,23H,4,7-9H2,(H,25,26)/t13-,18-/m0/s1
InChIKeyBQMKGZAQPIGQEH-UGSOOPFHSA-N
MW370.36 g/mol
LogP1.24
Rot. Bonds3

About (2S,3S)-2-benzyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid

(2S,3S)-2-benzyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid (PubChem CID 58067175) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
PubChem CID58067175
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name(2S,3S)-2-benzyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
SMILESO=C(O)c1cn2c(c(O)c1=O)C(=O)N1CCCO[C@H]1[C@@H]2Cc1ccccc1
InChIInChI=1S/C19H18N2O6/c22-15-12(19(25)26)10-21-13(9-11-5-2-1-3-6-11)18-20(7-4-8-27-18)17(24)14(21)16(15)23/h1-3,5-6,10,13,18,23H,4,7-9H2,(H,25,26)/t13-,18-/m0/s1
InChIKeyBQMKGZAQPIGQEH-UGSOOPFHSA-N
XLogP1.24
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid?
The IUPAC name of (2S,3S)-2-benzyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid (CID 58067175) is (2S,3S)-2-benzyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-benzyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid?
The canonical SMILES for (2S,3S)-2-benzyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid is O=C(O)c1cn2c(c(O)c1=O)C(=O)N1CCCO[C@H]1[C@@H]2Cc1ccccc1.
What is the InChIKey of (2S,3S)-2-benzyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid?
The InChIKey is BQMKGZAQPIGQEH-UGSOOPFHSA-N. The full InChI is InChI=1S/C19H18N2O6/c22-15-12(19(25)26)10-21-13(9-11-5-2-1-3-6-11)18-20(7-4-8-27-18)17(24)14(21)16(15)23/h1-3,5-6,10,13,18,23H,4,7-9H2,(H,25,26)/t13-,18-/m0/s1.
What are the key properties of (2S,3S)-2-benzyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid?
(2S,3S)-2-benzyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid has a molecular weight of 370.36 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid is sourced from PubChem (CID 58067175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).