1-[(6R,11S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylpropan-1-one

C24H35N3O4 — CID 165417601

IUPAC1-[(6R,11S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC[C@]2(CN(C(=O)CN3CCOc4ccccc4C3)CC[C@@H]2O)C1
InChIInChI=1S/C24H35N3O4/c1-18(2)23(30)27-10-5-9-24(17-27)16-26(11-8-21(24)28)22(29)15-25-12-13-31-20-7-4-3-6-19(20)14-25/h3-4,6-7,18,21,28H,5,8-17H2,1-2H3/t21-,24-/m0/s1
InChIKeySBJBBKVSPZNHAA-URXFXBBRSA-N
MW429.56 g/mol
LogP1.74
Rot. Bonds3

About 1-[(6R,11S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylpropan-1-one

1-[(6R,11S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylpropan-1-one (PubChem CID 165417601) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[(6R,11S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(6R,11S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylpropan-1-one
PubChem CID165417601
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Name1-[(6R,11S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC[C@]2(CN(C(=O)CN3CCOc4ccccc4C3)CC[C@@H]2O)C1
InChIInChI=1S/C24H35N3O4/c1-18(2)23(30)27-10-5-9-24(17-27)16-26(11-8-21(24)28)22(29)15-25-12-13-31-20-7-4-3-6-19(20)14-25/h3-4,6-7,18,21,28H,5,8-17H2,1-2H3/t21-,24-/m0/s1
InChIKeySBJBBKVSPZNHAA-URXFXBBRSA-N
XLogP1.74
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(6R,11S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R,11S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(6R,11S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylpropan-1-one (CID 165417601) is 1-[(6R,11S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(6R,11S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(6R,11S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC[C@]2(CN(C(=O)CN3CCOc4ccccc4C3)CC[C@@H]2O)C1.
What is the InChIKey of 1-[(6R,11S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylpropan-1-one?
The InChIKey is SBJBBKVSPZNHAA-URXFXBBRSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-18(2)23(30)27-10-5-9-24(17-27)16-26(11-8-21(24)28)22(29)15-25-12-13-31-20-7-4-3-6-19(20)14-25/h3-4,6-7,18,21,28H,5,8-17H2,1-2H3/t21-,24-/m0/s1.
What are the key properties of 1-[(6R,11S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylpropan-1-one?
1-[(6R,11S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylpropan-1-one has a molecular weight of 429.56 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R,11S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 165417601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).