(7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

C28H34N4O6 — CID 133079595

IUPAC(7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
SMILESCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCOCC2)CC(=O)N[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C28H34N4O6/c1-2-31-14-17-38-24-11-7-6-10-21(24)26(34)30-23(28(36)32-12-15-37-16-13-32)19-25(33)29-22(27(31)35)18-20-8-4-3-5-9-20/h3-11,22-23H,2,12-19H2,1H3,(H,29,33)(H,30,34)/t22-,23-/m0/s1
InChIKeyVBMXFNVXBCENFV-GOTSBHOMSA-N
MW522.60 g/mol
LogP1.00
Rot. Bonds4

About (7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

(7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (PubChem CID 133079595) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is (7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione.

Molecular Properties

Compound Name(7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
PubChem CID133079595
Molecular FormulaC28H34N4O6
Molecular Weight522.60 g/mol
Exact Mass522.25
IUPAC Name(7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
SMILESCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCOCC2)CC(=O)N[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C28H34N4O6/c1-2-31-14-17-38-24-11-7-6-10-21(24)26(34)30-23(28(36)32-12-15-37-16-13-32)19-25(33)29-22(27(31)35)18-20-8-4-3-5-9-20/h3-11,22-23H,2,12-19H2,1H3,(H,29,33)(H,30,34)/t22-,23-/m0/s1
InChIKeyVBMXFNVXBCENFV-GOTSBHOMSA-N
XLogP1.00
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione with MolForge

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Related Compounds

(7S,11S)-7-benzyl-5-ethyl-11-(4-propan-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133079739
(7S,11S)-7-benzyl-5-ethyl-6,9,13-trioxo-N-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133080480
(7S,11S)-7-benzyl-5-ethyl-N-methyl-6,9,13-trioxo-N-(2-phenoxyethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074929
(7S,11S)-5-ethyl-7-(2-methylpropyl)-11-(pyrrolidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133078346
(7R,11S)-7-benzyl-5-ethyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077455
(7R,11S)-5-ethyl-11-(3-hydroxyazetidine-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133078270
(7R,11S)-7-benzyl-5-methyl-11-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133079789
(7S,11S)-5-butyl-7-(2-methylpropyl)-11-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 155995938
(7R,10S)-7-benzyl-5-ethyl-10-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione
CID 133065734
(7R,11S)-5-ethyl-7-(2-methylpropyl)-11-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133078171
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-pentan-3-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078451
(7S,11S)-7-benzyl-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-ethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078842

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?
The IUPAC name of (7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (CID 133079595) is (7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione.
What is the SMILES notation for (7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?
The canonical SMILES for (7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCOCC2)CC(=O)N[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of (7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?
The InChIKey is VBMXFNVXBCENFV-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-2-31-14-17-38-24-11-7-6-10-21(24)26(34)30-23(28(36)32-12-15-37-16-13-32)19-25(33)29-22(27(31)35)18-20-8-4-3-5-9-20/h3-11,22-23H,2,12-19H2,1H3,(H,29,33)(H,30,34)/t22-,23-/m0/s1.
What are the key properties of (7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?
(7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione has a molecular weight of 522.60 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is sourced from PubChem (CID 133079595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).