(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C23H26F3N3O6 — CID 91453830

IUPAC(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESO=C1CC(NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)c4cccc(C(F)(F)F)c4)C(=O)N32)C(O)O1
InChIInChI=1S/C23H26F3N3O6/c24-23(25,26)13-5-3-4-12(10-13)19(31)27-15-7-2-1-6-14-8-9-17(29(14)21(15)33)20(32)28-16-11-18(30)35-22(16)34/h3-5,10,14-17,22,34H,1-2,6-9,11H2,(H,27,31)(H,28,32)/t14-,15-,16?,17-,22?/m0/s1
InChIKeyHLXAWQRZHZKELZ-HJHPNXNYSA-N
MW497.47 g/mol
LogP1.49
Rot. Bonds4

About (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 91453830) has the molecular formula C23H26F3N3O6 and a molecular weight of 497.47 g/mol. Its IUPAC name is (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID91453830
Molecular FormulaC23H26F3N3O6
Molecular Weight497.47 g/mol
Exact Mass497.18
IUPAC Name(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESO=C1CC(NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)c4cccc(C(F)(F)F)c4)C(=O)N32)C(O)O1
InChIInChI=1S/C23H26F3N3O6/c24-23(25,26)13-5-3-4-12(10-13)19(31)27-15-7-2-1-6-14-8-9-17(29(14)21(15)33)20(32)28-16-11-18(30)35-22(16)34/h3-5,10,14-17,22,34H,1-2,6-9,11H2,(H,27,31)(H,28,32)/t14-,15-,16?,17-,22?/m0/s1
InChIKeyHLXAWQRZHZKELZ-HJHPNXNYSA-N
XLogP1.49
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide with MolForge

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Related Compounds

(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 90944912
2-acetyl-7-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 75020857
(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-6-(naphthalene-2-carbonylamino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 90890743
(4S,7S,11aS)-7-[(3-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocine-4-carboxamide
CID 90914868
[4-[[(3S,6S,8Z,10aS)-3-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate
CID 23571405
(3S,6S,10aS)-6-[(2-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 90744363
(3S,6S,10aS)-N-(2-ethoxy-5-oxooxolan-3-yl)-6-[(2-methylbenzoyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 91585940
(3S,6S,10aS)-6-(benzenesulfonamido)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 91467082
N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxamide
CID 75020878
(4S,7S,9Z,11aS)-2-acetyl-7-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 58741989
(4S,7S,11aS)-7-benzamido-2-ethylsulfonyl-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 91279487
(3S,6S,10aS)-N-(2-ethoxy-5-oxooxolan-3-yl)-5-oxo-6-[[2-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 91411248

Frequently Asked Questions

What is the IUPAC name of (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The IUPAC name of (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 91453830) is (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.
What is the SMILES notation for (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The canonical SMILES for (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is O=C1CC(NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)c4cccc(C(F)(F)F)c4)C(=O)N32)C(O)O1.
What is the InChIKey of (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is HLXAWQRZHZKELZ-HJHPNXNYSA-N. The full InChI is InChI=1S/C23H26F3N3O6/c24-23(25,26)13-5-3-4-12(10-13)19(31)27-15-7-2-1-6-14-8-9-17(29(14)21(15)33)20(32)28-16-11-18(30)35-22(16)34/h3-5,10,14-17,22,34H,1-2,6-9,11H2,(H,27,31)(H,28,32)/t14-,15-,16?,17-,22?/m0/s1.
What are the key properties of (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 497.47 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 91453830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).