N-(2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl)benzamide;5-hydroxy-4-methyloxolan-2-one

C26H28N2O6 — CID 142235717

IUPACN-(2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl)benzamide;5-hydroxy-4-methyloxolan-2-one
SMILESCC(=O)C1Cc2cccc3c2N1C(=O)C(NC(=O)c1ccccc1)CC3.CC1CC(=O)OC1O
InChIInChI=1S/C21H20N2O3.C5H8O3/c1-13(24)18-12-16-9-5-8-14-10-11-17(21(26)23(18)19(14)16)22-20(25)15-6-3-2-4-7-15;1-3-2-4(6)8-5(3)7/h2-9,17-18H,10-12H2,1H3,(H,22,25);3,5,7H,2H2,1H3
InChIKeyFNGLWHFGYOKMKB-UHFFFAOYSA-N
MW464.52 g/mol
LogP2.17
Rot. Bonds3

About N-(2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl)benzamide;5-hydroxy-4-methyloxolan-2-one

N-(2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl)benzamide;5-hydroxy-4-methyloxolan-2-one (PubChem CID 142235717) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is N-(2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl)benzamide;5-hydroxy-4-methyloxolan-2-one.

Molecular Properties

Compound NameN-(2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl)benzamide;5-hydroxy-4-methyloxolan-2-one
PubChem CID142235717
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC NameN-(2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl)benzamide;5-hydroxy-4-methyloxolan-2-one
SMILESCC(=O)C1Cc2cccc3c2N1C(=O)C(NC(=O)c1ccccc1)CC3.CC1CC(=O)OC1O
InChIInChI=1S/C21H20N2O3.C5H8O3/c1-13(24)18-12-16-9-5-8-14-10-11-17(21(26)23(18)19(14)16)22-20(25)15-6-3-2-4-7-15;1-3-2-4(6)8-5(3)7/h2-9,17-18H,10-12H2,1H3,(H,22,25);3,5,7H,2H2,1H3
InChIKeyFNGLWHFGYOKMKB-UHFFFAOYSA-N
XLogP2.17
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl)benzamide;5-hydroxy-4-methyloxolan-2-one with MolForge

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Related Compounds

(2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid;9H-fluoren-9-ylmethyl N-[(2S,11S)-2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
CID 90719866
(2S,11S)-11-benzamido-N-[(1Z,2S)-1-(carbamoylhydrazinylidene)butan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 90988871
(3R)-3-(aminomethyl)-4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid
CID 59939322
(2S,11S)-11-[(2-benzamido-4,4,4-trifluoro-3-methylbutanoyl)amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
CID 155317578
(2S,11S)-11-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
CID 155317559
N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide
CID 59457005
(2S,11S)-11-[(2-benzamidoacetyl)amino]-12-oxo-N-(triazol-1-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155644012
(2S,11S)-11-[[(2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
CID 155317295
4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-methylidene-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid
CID 67564422
(2S,11S)-11-[[(2S)-2-benzamido-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155326135
(2S,11S)-11-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155326009
(2S,11S)-11-[[(2S)-2-benzamido-3-hydroxypropanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155326158

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl)benzamide;5-hydroxy-4-methyloxolan-2-one?
The IUPAC name of N-(2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl)benzamide;5-hydroxy-4-methyloxolan-2-one (CID 142235717) is N-(2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl)benzamide;5-hydroxy-4-methyloxolan-2-one.
What is the SMILES notation for N-(2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl)benzamide;5-hydroxy-4-methyloxolan-2-one?
The canonical SMILES for N-(2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl)benzamide;5-hydroxy-4-methyloxolan-2-one is CC(=O)C1Cc2cccc3c2N1C(=O)C(NC(=O)c1ccccc1)CC3.CC1CC(=O)OC1O.
What is the InChIKey of N-(2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl)benzamide;5-hydroxy-4-methyloxolan-2-one?
The InChIKey is FNGLWHFGYOKMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3.C5H8O3/c1-13(24)18-12-16-9-5-8-14-10-11-17(21(26)23(18)19(14)16)22-20(25)15-6-3-2-4-7-15;1-3-2-4(6)8-5(3)7/h2-9,17-18H,10-12H2,1H3,(H,22,25);3,5,7H,2H2,1H3.
What are the key properties of N-(2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl)benzamide;5-hydroxy-4-methyloxolan-2-one?
N-(2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl)benzamide;5-hydroxy-4-methyloxolan-2-one has a molecular weight of 464.52 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl)benzamide;5-hydroxy-4-methyloxolan-2-one is sourced from PubChem (CID 142235717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).