(8S,9aS)-1'-(cyclohexylmethyl)-8-[(4,4-difluorocyclohexyl)-methylamino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione

C26H42F2N4O2 — CID 155979141

IUPAC(8S,9aS)-1'-(cyclohexylmethyl)-8-[(4,4-difluorocyclohexyl)-methylamino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
SMILESCN(C1CCC(F)(F)CC1)[C@H]1C[C@H]2C(=O)NC3(CCN(CC4CCCCC4)CC3)CC(=O)N2C1
InChIInChI=1S/C26H42F2N4O2/c1-30(20-7-9-26(27,28)10-8-20)21-15-22-24(34)29-25(16-23(33)32(22)18-21)11-13-31(14-12-25)17-19-5-3-2-4-6-19/h19-22H,2-18H2,1H3,(H,29,34)/t21-,22-/m0/s1
InChIKeyYTKMFSQABCIBPD-VXKWHMMOSA-N
MW480.64 g/mol
LogP3.40
Rot. Bonds4

About (8S,9aS)-1'-(cyclohexylmethyl)-8-[(4,4-difluorocyclohexyl)-methylamino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione

(8S,9aS)-1'-(cyclohexylmethyl)-8-[(4,4-difluorocyclohexyl)-methylamino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione (PubChem CID 155979141) has the molecular formula C26H42F2N4O2 and a molecular weight of 480.64 g/mol. Its IUPAC name is (8S,9aS)-1'-(cyclohexylmethyl)-8-[(4,4-difluorocyclohexyl)-methylamino]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'-(cyclohexylmethyl)-8-[(4,4-difluorocyclohexyl)-methylamino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
PubChem CID155979141
Molecular FormulaC26H42F2N4O2
Molecular Weight480.64 g/mol
Exact Mass480.33
IUPAC Name(8S,9aS)-1'-(cyclohexylmethyl)-8-[(4,4-difluorocyclohexyl)-methylamino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
SMILESCN(C1CCC(F)(F)CC1)[C@H]1C[C@H]2C(=O)NC3(CCN(CC4CCCCC4)CC3)CC(=O)N2C1
InChIInChI=1S/C26H42F2N4O2/c1-30(20-7-9-26(27,28)10-8-20)21-15-22-24(34)29-25(16-23(33)32(22)18-21)11-13-31(14-12-25)17-19-5-3-2-4-6-19/h19-22H,2-18H2,1H3,(H,29,34)/t21-,22-/m0/s1
InChIKeyYTKMFSQABCIBPD-VXKWHMMOSA-N
XLogP3.40
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8S,9aS)-1'-(cyclohexylmethyl)-8-[(4,4-difluorocyclohexyl)-methylamino]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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Related Compounds

4-[[(8S,9aS)-8-[(4,4-difluorocyclohexyl)-methylamino]-1,5-dioxospiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1'-yl]methyl]benzonitrile
CID 155979146
(8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-[(5-methylthiophen-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
CID 155979200
(8S,9aS)-1'-[(4-tert-butylphenyl)methyl]-8-[cyclohexylmethyl(methyl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
CID 155979188
(8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-(1H-imidazol-2-ylmethyl)spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
CID 155979009
1'-(cyclohexylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one
CID 134794729
(7R,9aR)-2-(cyclohexylmethyl)-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859021
4-[(4,4-difluorocyclohexyl)methyl]-6-methylpiperazin-2-one
CID 128702306
1'-(cyclohexylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
CID 134788002
(10aR)-9-[(3,3-difluorocyclopentyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
CID 178108646
N-[1-(cyclohexylmethyl)piperidin-4-yl]-N-methylacetamide
CID 174748240
1,9-bis(cyclohexylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131681470
(2R)-2-[9-(cyclopentylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97147878

Frequently Asked Questions

What is the IUPAC name of (8S,9aS)-1'-(cyclohexylmethyl)-8-[(4,4-difluorocyclohexyl)-methylamino]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'-(cyclohexylmethyl)-8-[(4,4-difluorocyclohexyl)-methylamino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione (CID 155979141) is (8S,9aS)-1'-(cyclohexylmethyl)-8-[(4,4-difluorocyclohexyl)-methylamino]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'-(cyclohexylmethyl)-8-[(4,4-difluorocyclohexyl)-methylamino]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'-(cyclohexylmethyl)-8-[(4,4-difluorocyclohexyl)-methylamino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione is CN(C1CCC(F)(F)CC1)[C@H]1C[C@H]2C(=O)NC3(CCN(CC4CCCCC4)CC3)CC(=O)N2C1.
What is the InChIKey of (8S,9aS)-1'-(cyclohexylmethyl)-8-[(4,4-difluorocyclohexyl)-methylamino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione?
The InChIKey is YTKMFSQABCIBPD-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H42F2N4O2/c1-30(20-7-9-26(27,28)10-8-20)21-15-22-24(34)29-25(16-23(33)32(22)18-21)11-13-31(14-12-25)17-19-5-3-2-4-6-19/h19-22H,2-18H2,1H3,(H,29,34)/t21-,22-/m0/s1.
What are the key properties of (8S,9aS)-1'-(cyclohexylmethyl)-8-[(4,4-difluorocyclohexyl)-methylamino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione?
(8S,9aS)-1'-(cyclohexylmethyl)-8-[(4,4-difluorocyclohexyl)-methylamino]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 480.64 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9aS)-1'-(cyclohexylmethyl)-8-[(4,4-difluorocyclohexyl)-methylamino]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 155979141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).