(7S,10S)-7-benzyl-16-chloro-5-methyl-10-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione

C25H30ClN3O4 — CID 110062552

IUPAC(7S,10S)-7-benzyl-16-chloro-5-methyl-10-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione
SMILESCC(C)C[C@@H]1NC(=O)c2ccc(Cl)cc2OCCN(C)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C25H30ClN3O4/c1-16(2)13-20-24(31)28-21(14-17-7-5-4-6-8-17)25(32)29(3)11-12-33-22-15-18(26)9-10-19(22)23(30)27-20/h4-10,15-16,20-21H,11-14H2,1-3H3,(H,27,30)(H,28,31)/t20-,21-/m0/s1
InChIKeyOTFMKLCKZSOXDE-SFTDATJTSA-N
MW471.99 g/mol
LogP3.06
Rot. Bonds4

About (7S,10S)-7-benzyl-16-chloro-5-methyl-10-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione

(7S,10S)-7-benzyl-16-chloro-5-methyl-10-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione (PubChem CID 110062552) has the molecular formula C25H30ClN3O4 and a molecular weight of 471.99 g/mol. Its IUPAC name is (7S,10S)-7-benzyl-16-chloro-5-methyl-10-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione.

Molecular Properties

Compound Name(7S,10S)-7-benzyl-16-chloro-5-methyl-10-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione
PubChem CID110062552
Molecular FormulaC25H30ClN3O4
Molecular Weight471.99 g/mol
Exact Mass471.19
IUPAC Name(7S,10S)-7-benzyl-16-chloro-5-methyl-10-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione
SMILESCC(C)C[C@@H]1NC(=O)c2ccc(Cl)cc2OCCN(C)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C25H30ClN3O4/c1-16(2)13-20-24(31)28-21(14-17-7-5-4-6-8-17)25(32)29(3)11-12-33-22-15-18(26)9-10-19(22)23(30)27-20/h4-10,15-16,20-21H,11-14H2,1-3H3,(H,27,30)(H,28,31)/t20-,21-/m0/s1
InChIKeyOTFMKLCKZSOXDE-SFTDATJTSA-N
XLogP3.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7S,10S)-7-benzyl-16-chloro-5-methyl-10-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10S)-7-benzyl-16-chloro-5-methyl-10-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione?
The IUPAC name of (7S,10S)-7-benzyl-16-chloro-5-methyl-10-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione (CID 110062552) is (7S,10S)-7-benzyl-16-chloro-5-methyl-10-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione.
What is the SMILES notation for (7S,10S)-7-benzyl-16-chloro-5-methyl-10-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione?
The canonical SMILES for (7S,10S)-7-benzyl-16-chloro-5-methyl-10-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione is CC(C)C[C@@H]1NC(=O)c2ccc(Cl)cc2OCCN(C)C(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (7S,10S)-7-benzyl-16-chloro-5-methyl-10-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione?
The InChIKey is OTFMKLCKZSOXDE-SFTDATJTSA-N. The full InChI is InChI=1S/C25H30ClN3O4/c1-16(2)13-20-24(31)28-21(14-17-7-5-4-6-8-17)25(32)29(3)11-12-33-22-15-18(26)9-10-19(22)23(30)27-20/h4-10,15-16,20-21H,11-14H2,1-3H3,(H,27,30)(H,28,31)/t20-,21-/m0/s1.
What are the key properties of (7S,10S)-7-benzyl-16-chloro-5-methyl-10-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione?
(7S,10S)-7-benzyl-16-chloro-5-methyl-10-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione has a molecular weight of 471.99 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S)-7-benzyl-16-chloro-5-methyl-10-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione is sourced from PubChem (CID 110062552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).