(2R,15S)-15-benzyl-2-(2-methylpropyl)-10-(quinoxaline-2-carbonyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione

C34H34N8O6 — CID 154821953

IUPAC(2R,15S)-15-benzyl-2-(2-methylpropyl)-10-(quinoxaline-2-carbonyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
SMILESCC(C)C[C@H]1NC(=O)c2cc(on2)CN(C(=O)c2cnc3ccccc3n2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc1n2
InChIInChI=1S/C34H34N8O6/c1-20(2)14-27-33-40-29(19-47-33)32(45)38-25(15-21-8-4-3-5-9-21)30(43)35-12-13-42(18-22-16-26(41-48-22)31(44)39-27)34(46)28-17-36-23-10-6-7-11-24(23)37-28/h3-11,16-17,19-20,25,27H,12-15,18H2,1-2H3,(H,35,43)(H,38,45)(H,39,44)/t25-,27+/m0/s1
InChIKeyJARGWMFJILLDMX-AHKZPQOWSA-N
MW650.70 g/mol
LogP3.24
Rot. Bonds5

About (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-(quinoxaline-2-carbonyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione

(2R,15S)-15-benzyl-2-(2-methylpropyl)-10-(quinoxaline-2-carbonyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione (PubChem CID 154821953) has the molecular formula C34H34N8O6 and a molecular weight of 650.70 g/mol. Its IUPAC name is (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-(quinoxaline-2-carbonyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione.

Molecular Properties

Compound Name(2R,15S)-15-benzyl-2-(2-methylpropyl)-10-(quinoxaline-2-carbonyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
PubChem CID154821953
Molecular FormulaC34H34N8O6
Molecular Weight650.70 g/mol
Exact Mass650.26
IUPAC Name(2R,15S)-15-benzyl-2-(2-methylpropyl)-10-(quinoxaline-2-carbonyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
SMILESCC(C)C[C@H]1NC(=O)c2cc(on2)CN(C(=O)c2cnc3ccccc3n2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc1n2
InChIInChI=1S/C34H34N8O6/c1-20(2)14-27-33-40-29(19-47-33)32(45)38-25(15-21-8-4-3-5-9-21)30(43)35-12-13-42(18-22-16-26(41-48-22)31(44)39-27)34(46)28-17-36-23-10-6-7-11-24(23)37-28/h3-11,16-17,19-20,25,27H,12-15,18H2,1-2H3,(H,35,43)(H,38,45)(H,39,44)/t25-,27+/m0/s1
InChIKeyJARGWMFJILLDMX-AHKZPQOWSA-N
XLogP3.24
TPSA185.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.70
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-(quinoxaline-2-carbonyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione with MolForge

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Related Compounds

(2R,15S)-15-benzyl-10-(3-methylbutanoyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
CID 154820079
(2R,15S)-15-benzyl-10-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
CID 154820647
(2R,15S)-15-benzyl-10-[2-(4-fluorophenoxy)acetyl]-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
CID 154820660
(2R,15S)-15-benzyl-2-(2-methylpropyl)-10-[4-(1,2,4-triazol-1-yl)butanoyl]-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
CID 155913287
(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137337579
(2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-(3-methylbutanoyl)-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone
CID 154817002
(4R,7R,10R)-10-benzyl-15-(2-methoxyacetyl)-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137340831
(4R,7R,10R)-10-benzyl-4-methyl-15-(1-methylindole-3-carbonyl)-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137335711
(4R,7R,10R)-15-(1,3-benzothiazole-6-carbonyl)-10-benzyl-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137335887
(4R,7R,10R)-10-benzyl-4-methyl-15-(3-methyl-4-oxophthalazine-1-carbonyl)-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137341015
(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-[4-(tetrazol-1-ylmethyl)benzoyl]-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137335775
(2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-[2-(2-methyl-1H-indol-3-yl)acetyl]-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone
CID 155491742

Frequently Asked Questions

What is the IUPAC name of (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-(quinoxaline-2-carbonyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione?
The IUPAC name of (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-(quinoxaline-2-carbonyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione (CID 154821953) is (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-(quinoxaline-2-carbonyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione.
What is the SMILES notation for (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-(quinoxaline-2-carbonyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione?
The canonical SMILES for (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-(quinoxaline-2-carbonyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione is CC(C)C[C@H]1NC(=O)c2cc(on2)CN(C(=O)c2cnc3ccccc3n2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc1n2.
What is the InChIKey of (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-(quinoxaline-2-carbonyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione?
The InChIKey is JARGWMFJILLDMX-AHKZPQOWSA-N. The full InChI is InChI=1S/C34H34N8O6/c1-20(2)14-27-33-40-29(19-47-33)32(45)38-25(15-21-8-4-3-5-9-21)30(43)35-12-13-42(18-22-16-26(41-48-22)31(44)39-27)34(46)28-17-36-23-10-6-7-11-24(23)37-28/h3-11,16-17,19-20,25,27H,12-15,18H2,1-2H3,(H,35,43)(H,38,45)(H,39,44)/t25-,27+/m0/s1.
What are the key properties of (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-(quinoxaline-2-carbonyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione?
(2R,15S)-15-benzyl-2-(2-methylpropyl)-10-(quinoxaline-2-carbonyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione has a molecular weight of 650.70 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,15S)-15-benzyl-2-(2-methylpropyl)-10-(quinoxaline-2-carbonyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione is sourced from PubChem (CID 154821953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).