8-(8,8-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one

C30H36F2N4O3 — CID 166927187

About 8-(8,8-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one

8-(8,8-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one (PubChem CID 166927187) has the molecular formula C30H36F2N4O3 and a molecular weight of 538.64 g/mol. Its IUPAC name is 8-(8,8-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one.

Molecular Properties

• Compound Name: 8-(8,8-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one
• PubChem CID: 166927187
• Molecular Formula: C30H36F2N4O3
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.28
• IUPAC Name: 8-(8,8-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one
• SMILES: CCN1CCN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3CCC4(CC4)C(F)(F)C3)cc21
• InChI: InChI=1S/C30H36F2N4O3/c1-2-34-13-14-35(18-26(37)24-15-20-5-3-4-6-22(20)17-33-24)28(39)23-8-7-21(16-25(23)34)27(38)36-12-11-29(9-10-29)30(31,32)19-36/h3-8,16,24,26,33,37H,2,9-15,17-19H2,1H3/t24-,26+/m0/s1
• InChIKey: IXLATNBNZJDQSL-AZGAKELHSA-N
• XLogP: 3.31
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-(8,8-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one?

The IUPAC name of 8-(8,8-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one (CID 166927187) is 8-(8,8-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one.

What is the SMILES notation for 8-(8,8-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one?

The canonical SMILES for 8-(8,8-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one is CCN1CCN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3CCC4(CC4)C(F)(F)C3)cc21.

What is the InChIKey of 8-(8,8-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one?

The InChIKey is IXLATNBNZJDQSL-AZGAKELHSA-N. The full InChI is InChI=1S/C30H36F2N4O3/c1-2-34-13-14-35(18-26(37)24-15-20-5-3-4-6-22(20)17-33-24)28(39)23-8-7-21(16-25(23)34)27(38)36-12-11-29(9-10-29)30(31,32)19-36/h3-8,16,24,26,33,37H,2,9-15,17-19H2,1H3/t24-,26+/m0/s1.

What are the key properties of 8-(8,8-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one?

8-(8,8-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one has a molecular weight of 538.64 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(8,8-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 166927187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).