N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide

C20H30FN5O — CID 111148745

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCC1CN2CCCC2CO1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H30FN5O/c1-22-20(23-13-17-14-26-8-4-5-16(26)15-27-17)25-11-9-24(10-12-25)19-7-3-2-6-18(19)21/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H,22,23)
InChIKeyAFVKZGSZSVWGDN-UHFFFAOYSA-N
MW375.49 g/mol
LogP1.39
Rot. Bonds3

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111148745) has the molecular formula C20H30FN5O and a molecular weight of 375.49 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111148745
Molecular FormulaC20H30FN5O
Molecular Weight375.49 g/mol
Exact Mass375.24
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCC1CN2CCCC2CO1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H30FN5O/c1-22-20(23-13-17-14-26-8-4-5-16(26)15-27-17)25-11-9-24(10-12-25)19-7-3-2-6-18(19)21/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H,22,23)
InChIKeyAFVKZGSZSVWGDN-UHFFFAOYSA-N
XLogP1.39
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide with MolForge

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Related Compounds

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-benzyl-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959930
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(3-chlorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111187015
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide
CID 111725623
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725622
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N',3-dimethylpiperidine-1-carboximidamide
CID 111144920
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111153879
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144919
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153878
ethyl 4-[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111163727
N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111133061
N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148855
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111920872

Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide (CID 111148745) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(/NCC1CN2CCCC2CO1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is AFVKZGSZSVWGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5O/c1-22-20(23-13-17-14-26-8-4-5-16(26)15-27-17)25-11-9-24(10-12-25)19-7-3-2-6-18(19)21/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H,22,23).
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 375.49 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111148745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).