N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-fluoro-2-iodobenzamide

C15H18FIN2O2 — CID 60616328

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-fluoro-2-iodobenzamide
SMILESO=C(NCC1CN2CCCC2CO1)c1cc(F)ccc1I
InChIInChI=1S/C15H18FIN2O2/c16-10-3-4-14(17)13(6-10)15(20)18-7-12-8-19-5-1-2-11(19)9-21-12/h3-4,6,11-12H,1-2,5,7-9H2,(H,18,20)
InChIKeyHRZPDTAFHHUTIK-UHFFFAOYSA-N
MW404.22 g/mol
LogP2.02
Rot. Bonds3

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-fluoro-2-iodobenzamide

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-fluoro-2-iodobenzamide (PubChem CID 60616328) has the molecular formula C15H18FIN2O2 and a molecular weight of 404.22 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-fluoro-2-iodobenzamide.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-fluoro-2-iodobenzamide
PubChem CID60616328
Molecular FormulaC15H18FIN2O2
Molecular Weight404.22 g/mol
Exact Mass404.04
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-fluoro-2-iodobenzamide
SMILESO=C(NCC1CN2CCCC2CO1)c1cc(F)ccc1I
InChIInChI=1S/C15H18FIN2O2/c16-10-3-4-14(17)13(6-10)15(20)18-7-12-8-19-5-1-2-11(19)9-21-12/h3-4,6,11-12H,1-2,5,7-9H2,(H,18,20)
InChIKeyHRZPDTAFHHUTIK-UHFFFAOYSA-N
XLogP2.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-fluoro-4-hydroxybenzamide
CID 104929726
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-hydroxybenzamide
CID 78986367
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichlorobenzamide
CID 49097669
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-methylbenzamide
CID 94822337
5-fluoro-2-iodo-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 95155012
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-bromobenzamide
CID 98750637
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-hydroxybenzamide
CID 78986282
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 94823026
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2,3-dimethylbenzamide
CID 94820684
(2S)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 124738333
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide
CID 94822684
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-cyanobenzamide
CID 94810921

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)-5-fluoro-2-iodobenzamide?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-fluoro-2-iodobenzamide (CID 60616328) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-fluoro-2-iodobenzamide.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-fluoro-2-iodobenzamide?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-fluoro-2-iodobenzamide is O=C(NCC1CN2CCCC2CO1)c1cc(F)ccc1I.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-fluoro-2-iodobenzamide?
The InChIKey is HRZPDTAFHHUTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FIN2O2/c16-10-3-4-14(17)13(6-10)15(20)18-7-12-8-19-5-1-2-11(19)9-21-12/h3-4,6,11-12H,1-2,5,7-9H2,(H,18,20).
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-fluoro-2-iodobenzamide?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-fluoro-2-iodobenzamide has a molecular weight of 404.22 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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)-5-fluoro-2-iodobenzamide is sourced from PubChem (CID 60616328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).