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(8S,9aS)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-8-[methyl(oxan-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione

C26H37FN4O4 — CID 155979119

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(8S,9aS)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-8-[methyl(oxan-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
SMILESCOc1cc(CN2CCC3(CC2)CC(=O)N2C[C@@H](N(C)C4CCOCC4)C[C@H]2C(=O)N3)ccc1F
InChIInChI=1S/C26H37FN4O4/c1-29(19-5-11-35-12-6-19)20-14-22-25(33)28-26(15-24(32)31(22)17-20)7-9-30(10-8-26)16-18-3-4-21(27)23(13-18)34-2/h3-4,13,19-20,22H,5-12,14-17H2,1-2H3,(H,28,33)/t20-,22-/m0/s1
InChIKeyDTWBDXZWRWYBHO-UNMCSNQZSA-N
MW488.60 g/mol
LogP1.77
Rot. Bonds5

About (8S,9aS)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-8-[methyl(oxan-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione

(8S,9aS)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-8-[methyl(oxan-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione (PubChem CID 155979119) has the molecular formula C26H37FN4O4 and a molecular weight of 488.60 g/mol. Its IUPAC name is (8S,9aS)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-8-[methyl(oxan-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione.

Molecular Properties

Compound Name(8S,9aS)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-8-[methyl(oxan-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
PubChem CID155979119
Molecular FormulaC26H37FN4O4
Molecular Weight488.60 g/mol
Exact Mass488.28
IUPAC Name(8S,9aS)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-8-[methyl(oxan-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
SMILESCOc1cc(CN2CCC3(CC2)CC(=O)N2C[C@@H](N(C)C4CCOCC4)C[C@H]2C(=O)N3)ccc1F
InChIInChI=1S/C26H37FN4O4/c1-29(19-5-11-35-12-6-19)20-14-22-25(33)28-26(15-24(32)31(22)17-20)7-9-30(10-8-26)16-18-3-4-21(27)23(13-18)34-2/h3-4,13,19-20,22H,5-12,14-17H2,1-2H3,(H,28,33)/t20-,22-/m0/s1
InChIKeyDTWBDXZWRWYBHO-UNMCSNQZSA-N
XLogP1.77
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8S,9aS)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-8-[methyl(oxan-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9aS)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-8-[methyl(oxan-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione?
The IUPAC name of (8S,9aS)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-8-[methyl(oxan-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione (CID 155979119) is (8S,9aS)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-8-[methyl(oxan-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione.
What is the SMILES notation for (8S,9aS)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-8-[methyl(oxan-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione?
The canonical SMILES for (8S,9aS)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-8-[methyl(oxan-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione is COc1cc(CN2CCC3(CC2)CC(=O)N2C[C@@H](N(C)C4CCOCC4)C[C@H]2C(=O)N3)ccc1F.
What is the InChIKey of (8S,9aS)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-8-[methyl(oxan-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione?
The InChIKey is DTWBDXZWRWYBHO-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H37FN4O4/c1-29(19-5-11-35-12-6-19)20-14-22-25(33)28-26(15-24(32)31(22)17-20)7-9-30(10-8-26)16-18-3-4-21(27)23(13-18)34-2/h3-4,13,19-20,22H,5-12,14-17H2,1-2H3,(H,28,33)/t20-,22-/m0/s1.
What are the key properties of (8S,9aS)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-8-[methyl(oxan-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione?
(8S,9aS)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-8-[methyl(oxan-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione has a molecular weight of 488.60 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9aS)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-8-[methyl(oxan-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione is sourced from PubChem (CID 155979119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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