(3aS,10bS)-8-[4-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-[4-(oxetan-3-yl)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

C67H58N4O9S2 — CID 130361437

IUPAC(3aS,10bS)-8-[4-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-[4-(oxetan-3-yl)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESO=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2[C@@H]2OC(c3ccc(C4COC4)cc3)=N[C@]12Cc1ccc(-c2ccc3c(c2)CN(CCS(=O)(=O)c2ccccc2)C(=O)[C@@]2(Cc4ccccc4)N=C(c4ccccc4)O[C@@H]32)cc1
InChIInChI=1S/C67H58N4O9S2/c72-64-67(60(79-63(69-67)51-31-29-49(30-32-51)55-44-78-45-55)58-24-14-13-19-53(58)42-70(64)35-37-81(74,75)56-20-9-3-10-21-56)41-47-25-27-48(28-26-47)52-33-34-59-54(39-52)43-71(36-38-82(76,77)57-22-11-4-12-23-57)65(73)66(40-46-15-5-1-6-16-46)61(59)80-62(68-66)50-17-7-2-8-18-50/h1-34,39,55,60-61H,35-38,40-45H2/t60-,61-,66-,67-/m0/s1
InChIKeyCKUWQOQFRHCBJR-TZFUPULISA-N
MW1127.35 g/mol
LogP10.10
Rot. Bonds16

About (3aS,10bS)-8-[4-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-[4-(oxetan-3-yl)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

(3aS,10bS)-8-[4-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-[4-(oxetan-3-yl)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (PubChem CID 130361437) has the molecular formula C67H58N4O9S2 and a molecular weight of 1127.35 g/mol. Its IUPAC name is (3aS,10bS)-8-[4-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-[4-(oxetan-3-yl)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.

Molecular Properties

Compound Name(3aS,10bS)-8-[4-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-[4-(oxetan-3-yl)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
PubChem CID130361437
Molecular FormulaC67H58N4O9S2
Molecular Weight1127.35 g/mol
Exact Mass1126.36
IUPAC Name(3aS,10bS)-8-[4-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-[4-(oxetan-3-yl)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESO=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2[C@@H]2OC(c3ccc(C4COC4)cc3)=N[C@]12Cc1ccc(-c2ccc3c(c2)CN(CCS(=O)(=O)c2ccccc2)C(=O)[C@@]2(Cc4ccccc4)N=C(c4ccccc4)O[C@@H]32)cc1
InChIInChI=1S/C67H58N4O9S2/c72-64-67(60(79-63(69-67)51-31-29-49(30-32-51)55-44-78-45-55)58-24-14-13-19-53(58)42-70(64)35-37-81(74,75)56-20-9-3-10-21-56)41-47-25-27-48(28-26-47)52-33-34-59-54(39-52)43-71(36-38-82(76,77)57-22-11-4-12-23-57)65(73)66(40-46-15-5-1-6-16-46)61(59)80-62(68-66)50-17-7-2-8-18-50/h1-34,39,55,60-61H,35-38,40-45H2/t60-,61-,66-,67-/m0/s1
InChIKeyCKUWQOQFRHCBJR-TZFUPULISA-N
XLogP10.10
TPSA161.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.35
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (3aS,10bS)-8-[4-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-[4-(oxetan-3-yl)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-8-[4-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-[4-(oxetan-3-yl)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The IUPAC name of (3aS,10bS)-8-[4-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-[4-(oxetan-3-yl)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (CID 130361437) is (3aS,10bS)-8-[4-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-[4-(oxetan-3-yl)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.
What is the SMILES notation for (3aS,10bS)-8-[4-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-[4-(oxetan-3-yl)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The canonical SMILES for (3aS,10bS)-8-[4-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-[4-(oxetan-3-yl)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is O=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2[C@@H]2OC(c3ccc(C4COC4)cc3)=N[C@]12Cc1ccc(-c2ccc3c(c2)CN(CCS(=O)(=O)c2ccccc2)C(=O)[C@@]2(Cc4ccccc4)N=C(c4ccccc4)O[C@@H]32)cc1.
What is the InChIKey of (3aS,10bS)-8-[4-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-[4-(oxetan-3-yl)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The InChIKey is CKUWQOQFRHCBJR-TZFUPULISA-N. The full InChI is InChI=1S/C67H58N4O9S2/c72-64-67(60(79-63(69-67)51-31-29-49(30-32-51)55-44-78-45-55)58-24-14-13-19-53(58)42-70(64)35-37-81(74,75)56-20-9-3-10-21-56)41-47-25-27-48(28-26-47)52-33-34-59-54(39-52)43-71(36-38-82(76,77)57-22-11-4-12-23-57)65(73)66(40-46-15-5-1-6-16-46)61(59)80-62(68-66)50-17-7-2-8-18-50/h1-34,39,55,60-61H,35-38,40-45H2/t60-,61-,66-,67-/m0/s1.
What are the key properties of (3aS,10bS)-8-[4-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-[4-(oxetan-3-yl)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
(3aS,10bS)-8-[4-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-[4-(oxetan-3-yl)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one has a molecular weight of 1127.35 g/mol, XLogP of 10.10, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-8-[4-[[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-[4-(oxetan-3-yl)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]phenyl]-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is sourced from PubChem (CID 130361437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).