N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-(2-fluoro-4-methylphenyl)-5-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-c]azocine-3-carboxamide

C25H35FN4O2 — CID 163526319

IUPACN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-(2-fluoro-4-methylphenyl)-5-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-c]azocine-3-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)C1=C2CN(C)CCCCC2C(c2ccc(C)cc2F)=N1)C(C)(C)C
InChIInChI=1S/C25H35FN4O2/c1-15-10-11-17(19(26)13-15)20-16-9-7-8-12-30(6)14-18(16)21(28-20)23(31)29-22(24(32)27-5)25(2,3)4/h10-11,13,16,22H,7-9,12,14H2,1-6H3,(H,27,32)(H,29,31)/t16?,22-/m1/s1
InChIKeyDPBNTUJPRHMZRU-VXNXSFHZSA-N
MW442.58 g/mol
LogP3.20
Rot. Bonds4

About N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-(2-fluoro-4-methylphenyl)-5-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-c]azocine-3-carboxamide

N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-(2-fluoro-4-methylphenyl)-5-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-c]azocine-3-carboxamide (PubChem CID 163526319) has the molecular formula C25H35FN4O2 and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-(2-fluoro-4-methylphenyl)-5-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-c]azocine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-(2-fluoro-4-methylphenyl)-5-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-c]azocine-3-carboxamide
PubChem CID163526319
Molecular FormulaC25H35FN4O2
Molecular Weight442.58 g/mol
Exact Mass442.27
IUPAC NameN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-(2-fluoro-4-methylphenyl)-5-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-c]azocine-3-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)C1=C2CN(C)CCCCC2C(c2ccc(C)cc2F)=N1)C(C)(C)C
InChIInChI=1S/C25H35FN4O2/c1-15-10-11-17(19(26)13-15)20-16-9-7-8-12-30(6)14-18(16)21(28-20)23(31)29-22(24(32)27-5)25(2,3)4/h10-11,13,16,22H,7-9,12,14H2,1-6H3,(H,27,32)(H,29,31)/t16?,22-/m1/s1
InChIKeyDPBNTUJPRHMZRU-VXNXSFHZSA-N
XLogP3.20
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-(2-fluoro-4-methylphenyl)-5-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-c]azocine-3-carboxamide 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

(2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-ethyl-3,6-dihydro-2H-pyridin-4-yl]carbamoylamino]-N,3,3-trimethylbutanamide
CID 89045105
4-(butylaminomethyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(2-fluoro-4-methylphenyl)-3H-pyrrole-5-carboxamide
CID 89797093
[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]-[(3,4-difluorophenyl)-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methylidene]-methylazanium
CID 90990593
3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,8,9-trimethyl-5,6,7,8,10,10a-hexahydro-4aH-pyrido[3,4-c]azocine-1-carboxamide
CID 91301678
2-[[2-cycloheptylidene-2-[1-(3,4-difluorophenyl)ethylideneamino]acetyl]amino]-N,3,3-trimethylbutanamide
CID 144012001
(2S)-2-[[5-(3,4-difluorobenzenecarboximidoyl)-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]carbamoylamino]-N,3,3-trimethylbutanamide
CID 144032943
[5-(3,4-difluorobenzenecarboximidoyl)-1-ethyl-3,6-dihydro-2H-pyridin-4-yl]-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]azanium
CID 144032958
4-[[butyl(methyl)amino]methyl]-N-[1-cyclohexyl-2-(methylamino)-2-oxoethyl]-2-(4,5-difluoro-2-methylphenyl)-3H-pyrrole-5-carboxamide
CID 145538716
N-(1-amino-4,4-dimethyl-1-oxopentan-2-yl)-4-[[butyl(methyl)amino]methyl]-2-(3,4-difluorophenyl)-3H-pyrrole-5-carboxamide
CID 145538733
1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one
CID 155364119
(2S)-2-[[(2E)-2-(1,7-diethylazocan-3-ylidene)-2-[1-(3,4-difluorophenyl)ethylideneamino]acetyl]amino]-N,3,3-trimethylbutanamide
CID 144011974
(2S)-2-[[(2E)-2-[1-(3,4-difluorophenyl)ethylideneamino]-2-(7-ethyl-1-methylazocan-3-ylidene)acetyl]amino]-N,3,3-trimethylbutanamide
CID 144012028

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-(2-fluoro-4-methylphenyl)-5-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-c]azocine-3-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-(2-fluoro-4-methylphenyl)-5-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-c]azocine-3-carboxamide (CID 163526319) is N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-(2-fluoro-4-methylphenyl)-5-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-c]azocine-3-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-(2-fluoro-4-methylphenyl)-5-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-c]azocine-3-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-(2-fluoro-4-methylphenyl)-5-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-c]azocine-3-carboxamide is CNC(=O)[C@@H](NC(=O)C1=C2CN(C)CCCCC2C(c2ccc(C)cc2F)=N1)C(C)(C)C.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-(2-fluoro-4-methylphenyl)-5-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-c]azocine-3-carboxamide?
The InChIKey is DPBNTUJPRHMZRU-VXNXSFHZSA-N. The full InChI is InChI=1S/C25H35FN4O2/c1-15-10-11-17(19(26)13-15)20-16-9-7-8-12-30(6)14-18(16)21(28-20)23(31)29-22(24(32)27-5)25(2,3)4/h10-11,13,16,22H,7-9,12,14H2,1-6H3,(H,27,32)(H,29,31)/t16?,22-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-(2-fluoro-4-methylphenyl)-5-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-c]azocine-3-carboxamide?
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-(2-fluoro-4-methylphenyl)-5-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-c]azocine-3-carboxamide has a molecular weight of 442.58 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-(2-fluoro-4-methylphenyl)-5-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-c]azocine-3-carboxamide is sourced from PubChem (CID 163526319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).