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

C13H18FN3O — CID 113367382

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-fluoropyridin-4-amine
SMILESFc1cc(NCC2CN3CCCC3CO2)ccn1
InChIInChI=1S/C13H18FN3O/c14-13-6-10(3-4-15-13)16-7-12-8-17-5-1-2-11(17)9-18-12/h3-4,6,11-12H,1-2,5,7-9H2,(H,15,16)
InChIKeyYVMMFTHBBXDKKQ-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.50
Rot. Bonds3

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

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-fluoropyridin-4-amine (PubChem CID 113367382) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-fluoropyridin-4-amine.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-fluoropyridin-4-amine
PubChem CID113367382
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-fluoropyridin-4-amine
SMILESFc1cc(NCC2CN3CCCC3CO2)ccn1
InChIInChI=1S/C13H18FN3O/c14-13-6-10(3-4-15-13)16-7-12-8-17-5-1-2-11(17)9-18-12/h3-4,6,11-12H,1-2,5,7-9H2,(H,15,16)
InChIKeyYVMMFTHBBXDKKQ-UHFFFAOYSA-N
XLogP1.50
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbonitrile
CID 79071619
3-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzene-1,3-diamine
CID 79081974
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2-chlorobenzonitrile
CID 79071928
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbothioamide
CID 115488702
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-nitropyridin-3-amine
CID 78992980
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromopyrimidin-2-amine
CID 78953515
2-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylpyridine-2,5-diamine
CID 79176823
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4,6-dimethylpyrimidin-2-amine
CID 79071229
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyrimidine-4-carbothioamide
CID 107547692
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,5-dichloropyridin-2-amine
CID 79072221
1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-iodobenzene-1,2-diamine
CID 79083092
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazo[1,2-a]pyridin-5-amine
CID 102625691

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)-2-fluoropyridin-4-amine?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-fluoropyridin-4-amine (CID 113367382) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-fluoropyridin-4-amine.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-fluoropyridin-4-amine?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-fluoropyridin-4-amine is Fc1cc(NCC2CN3CCCC3CO2)ccn1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-fluoropyridin-4-amine?
The InChIKey is YVMMFTHBBXDKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c14-13-6-10(3-4-15-13)16-7-12-8-17-5-1-2-11(17)9-18-12/h3-4,6,11-12H,1-2,5,7-9H2,(H,15,16).
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-fluoropyridin-4-amine?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-fluoropyridin-4-amine has a molecular weight of 251.30 g/mol, XLogP of 1.50, 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)-2-fluoropyridin-4-amine is sourced from PubChem (CID 113367382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).