(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

C67H58N4O9S2 — CID 130361109

IUPAC(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
SMILESO=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2[C@@H]2OC(c3ccc(-c4ccc(S(=O)(=O)CCN5Cc6ccccc6[C@@H]6OC(c7ccc(C8COC8)cc7)=N[C@]6(Cc6ccccc6)C5=O)cc4)cc3)=N[C@]12Cc1ccccc1
InChIInChI=1S/C67H58N4O9S2/c72-64-66(40-46-14-4-1-5-15-46)60(58-22-12-10-18-53(58)42-70(64)36-38-81(74,75)56-20-8-3-9-21-56)79-62(68-66)51-28-24-48(25-29-51)49-32-34-57(35-33-49)82(76,77)39-37-71-43-54-19-11-13-23-59(54)61-67(65(71)73,41-47-16-6-2-7-17-47)69-63(80-61)52-30-26-50(27-31-52)55-44-78-45-55/h1-35,55,60-61H,36-45H2/t60-,61-,66-,67-/m0/s1
InChIKeyHSBLNKFCRPFQMS-TZFUPULISA-N
MW1127.35 g/mol
LogP10.10
Rot. Bonds16

About (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

(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 (PubChem CID 130361109) has the molecular formula C67H58N4O9S2 and a molecular weight of 1127.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130361109
Molecular FormulaC67H58N4O9S2
Molecular Weight1127.35 g/mol
Exact Mass1126.36
IUPAC Name(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
SMILESO=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2[C@@H]2OC(c3ccc(-c4ccc(S(=O)(=O)CCN5Cc6ccccc6[C@@H]6OC(c7ccc(C8COC8)cc7)=N[C@]6(Cc6ccccc6)C5=O)cc4)cc3)=N[C@]12Cc1ccccc1
InChIInChI=1S/C67H58N4O9S2/c72-64-66(40-46-14-4-1-5-15-46)60(58-22-12-10-18-53(58)42-70(64)36-38-81(74,75)56-20-8-3-9-21-56)79-62(68-66)51-28-24-48(25-29-51)49-32-34-57(35-33-49)82(76,77)39-37-71-43-54-19-11-13-23-59(54)61-67(65(71)73,41-47-16-6-2-7-17-47)69-63(80-61)52-30-26-50(27-31-52)55-44-78-45-55/h1-35,55,60-61H,36-45H2/t60-,61-,66-,67-/m0/s1
InChIKeyHSBLNKFCRPFQMS-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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2[C@@H]2OC(c3ccc(-c4ccc(S(=O)(=O)CCN5Cc6ccccc6[C@@H]6OC(c7ccc(C8COC8)cc7)=N[C@]6(Cc6ccccc6)C5=O)cc4)cc3)=N[C@]12Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is HSBLNKFCRPFQMS-TZFUPULISA-N. The full InChI is InChI=1S/C67H58N4O9S2/c72-64-66(40-46-14-4-1-5-15-46)60(58-22-12-10-18-53(58)42-70(64)36-38-81(74,75)56-20-8-3-9-21-56)79-62(68-66)51-28-24-48(25-29-51)49-32-34-57(35-33-49)82(76,77)39-37-71-43-54-19-11-13-23-59(54)61-67(65(71)73,41-47-16-6-2-7-17-47)69-63(80-61)52-30-26-50(27-31-52)55-44-78-45-55/h1-35,55,60-61H,36-45H2/t60-,61-,66-,67-/m0/s1.
What are the key properties of (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?
(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 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)-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 is sourced from PubChem (CID 130361109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).