(3aS,10bS)-9-[3-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-2-pyridin-3-yl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

C57H49N5O8S2 — CID 130361126

IUPAC(3aS,10bS)-9-[3-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-2-pyridin-3-yl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESO=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccc(-c3cccc(C[C@]45N=C(c6cccnc6)O[C@H]4c4ccccc4CN(CCS(=O)(=O)c4ccccc4)C5=O)c3)cc2[C@@H]2OC=N[C@]12Cc1ccccc1
InChIInChI=1S/C57H49N5O8S2/c63-54-56(34-40-14-4-1-5-15-40)51(69-39-59-56)50-33-43(25-26-46(50)38-61(54)28-30-71(65,66)47-20-6-2-7-21-47)42-18-12-16-41(32-42)35-57-52(70-53(60-57)44-19-13-27-58-36-44)49-24-11-10-17-45(49)37-62(55(57)64)29-31-72(67,68)48-22-8-3-9-23-48/h1-27,32-33,36,39,51-52H,28-31,34-35,37-38H2/t51-,52-,56-,57-/m0/s1
InChIKeyAZHXYGQVBFVDLS-QUEPQMKNSA-N
MW996.18 g/mol
LogP7.96
Rot. Bonds14

About (3aS,10bS)-9-[3-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-2-pyridin-3-yl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

(3aS,10bS)-9-[3-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-2-pyridin-3-yl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (PubChem CID 130361126) has the molecular formula C57H49N5O8S2 and a molecular weight of 996.18 g/mol. Its IUPAC name is (3aS,10bS)-9-[3-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-2-pyridin-3-yl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.

Molecular Properties

Compound Name(3aS,10bS)-9-[3-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-2-pyridin-3-yl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
PubChem CID130361126
Molecular FormulaC57H49N5O8S2
Molecular Weight996.18 g/mol
Exact Mass995.30
IUPAC Name(3aS,10bS)-9-[3-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-2-pyridin-3-yl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESO=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccc(-c3cccc(C[C@]45N=C(c6cccnc6)O[C@H]4c4ccccc4CN(CCS(=O)(=O)c4ccccc4)C5=O)c3)cc2[C@@H]2OC=N[C@]12Cc1ccccc1
InChIInChI=1S/C57H49N5O8S2/c63-54-56(34-40-14-4-1-5-15-40)51(69-39-59-56)50-33-43(25-26-46(50)38-61(54)28-30-71(65,66)47-20-6-2-7-21-47)42-18-12-16-41(32-42)35-57-52(70-53(60-57)44-19-13-27-58-36-44)49-24-11-10-17-45(49)37-62(55(57)64)29-31-72(67,68)48-22-8-3-9-23-48/h1-27,32-33,36,39,51-52H,28-31,34-35,37-38H2/t51-,52-,56-,57-/m0/s1
InChIKeyAZHXYGQVBFVDLS-QUEPQMKNSA-N
XLogP7.96
TPSA164.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.18
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (3aS,10bS)-9-[3-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-2-pyridin-3-yl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one with MolForge

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Related Compounds

(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-[(4-fluorophenyl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
CID 130327691
(3aS,10bS)-2-[4-[4-[2-[(3aS,10bS)-3a-benzyl-2-[4-(oxetan-3-yl)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]ethylsulfonyl]phenyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
CID 130361109
(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,6a,10a,10b-tetrahydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
CID 130335375
(4S,5'S)-2-[2-(benzenesulfonyl)ethyl]-2',5'-diphenylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 130335318
(3aS,10bS)-3a-benzyl-2-(4-butoxyphenyl)-5-propyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
CID 130327652
(3aS,10bS)-5-benzoyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
CID 130327655
(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
CID 145355964
3-(benzenesulfonyl)-N-(pyridin-3-ylmethyl)propanamide
CID 17310054
tert-butyl 3-[(3aS,10bS)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate
CID 24868669
3-(benzenesulfonyl)-N-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]propanamide
CID 122273925
2-phenyl-5-prop-2-enyl-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one;toluene
CID 145356001
formamide;1-[(3-pyridin-3-ylphenyl)methyl]cyclohexan-1-amine
CID 144756966

Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-9-[3-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-2-pyridin-3-yl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The IUPAC name of (3aS,10bS)-9-[3-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-2-pyridin-3-yl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (CID 130361126) is (3aS,10bS)-9-[3-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-2-pyridin-3-yl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.
What is the SMILES notation for (3aS,10bS)-9-[3-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-2-pyridin-3-yl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The canonical SMILES for (3aS,10bS)-9-[3-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-2-pyridin-3-yl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is O=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccc(-c3cccc(C[C@]45N=C(c6cccnc6)O[C@H]4c4ccccc4CN(CCS(=O)(=O)c4ccccc4)C5=O)c3)cc2[C@@H]2OC=N[C@]12Cc1ccccc1.
What is the InChIKey of (3aS,10bS)-9-[3-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-2-pyridin-3-yl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The InChIKey is AZHXYGQVBFVDLS-QUEPQMKNSA-N. The full InChI is InChI=1S/C57H49N5O8S2/c63-54-56(34-40-14-4-1-5-15-40)51(69-39-59-56)50-33-43(25-26-46(50)38-61(54)28-30-71(65,66)47-20-6-2-7-21-47)42-18-12-16-41(32-42)35-57-52(70-53(60-57)44-19-13-27-58-36-44)49-24-11-10-17-45(49)37-62(55(57)64)29-31-72(67,68)48-22-8-3-9-23-48/h1-27,32-33,36,39,51-52H,28-31,34-35,37-38H2/t51-,52-,56-,57-/m0/s1.
What are the key properties of (3aS,10bS)-9-[3-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-2-pyridin-3-yl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
(3aS,10bS)-9-[3-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-2-pyridin-3-yl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one has a molecular weight of 996.18 g/mol, XLogP of 7.96, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-9-[3-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-2-pyridin-3-yl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is sourced from PubChem (CID 130361126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).