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

C27H35F2N5O2 — CID 155979146

IUPAC4-[[(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
SMILESCN(C1CCC(F)(F)CC1)[C@H]1C[C@H]2C(=O)NC3(CCN(Cc4ccc(C#N)cc4)CC3)CC(=O)N2C1
InChIInChI=1S/C27H35F2N5O2/c1-32(21-6-8-27(28,29)9-7-21)22-14-23-25(36)31-26(15-24(35)34(23)18-22)10-12-33(13-11-26)17-20-4-2-19(16-30)3-5-20/h2-5,21-23H,6-15,17-18H2,1H3,(H,31,36)/t22-,23-/m0/s1
InChIKeyHAWRLYXBPGTNTB-GOTSBHOMSA-N
MW499.61 g/mol
LogP2.89
Rot. Bonds4

About 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

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 (PubChem CID 155979146) has the molecular formula C27H35F2N5O2 and a molecular weight of 499.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID155979146
Molecular FormulaC27H35F2N5O2
Molecular Weight499.61 g/mol
Exact Mass499.28
IUPAC Name4-[[(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
SMILESCN(C1CCC(F)(F)CC1)[C@H]1C[C@H]2C(=O)NC3(CCN(Cc4ccc(C#N)cc4)CC3)CC(=O)N2C1
InChIInChI=1S/C27H35F2N5O2/c1-32(21-6-8-27(28,29)9-7-21)22-14-23-25(36)31-26(15-24(35)34(23)18-22)10-12-33(13-11-26)17-20-4-2-19(16-30)3-5-20/h2-5,21-23H,6-15,17-18H2,1H3,(H,31,36)/t22-,23-/m0/s1
InChIKeyHAWRLYXBPGTNTB-GOTSBHOMSA-N
XLogP2.89
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S,9aS)-8-[(4,4-difluorocyclohexyl)-methylamino]-1'-[(2-methoxy-4-pyridinyl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
CID 155979156
(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
(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'-[(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)-8-[2,2-dimethylpropyl(methyl)amino]-1'-(2-methylpropyl)spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
CID 155979028
(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
(8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-[(1-ethylimidazol-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
CID 155979032
(8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-[(4-methyl-3-pyridinyl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
CID 155979029
4-[[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 72930130
4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile
CID 118001381
4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile
CID 131640622
4-[[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile
CID 75368544

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C1CCC(F)(F)CC1)[C@H]1C[C@H]2C(=O)NC3(CCN(Cc4ccc(C#N)cc4)CC3)CC(=O)N2C1.
What is the InChIKey of 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?
The InChIKey is HAWRLYXBPGTNTB-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H35F2N5O2/c1-32(21-6-8-27(28,29)9-7-21)22-14-23-25(36)31-26(15-24(35)34(23)18-22)10-12-33(13-11-26)17-20-4-2-19(16-30)3-5-20/h2-5,21-23H,6-15,17-18H2,1H3,(H,31,36)/t22-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 499.61 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155979146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).