N-[(3-fluorophenyl)methyl]-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide

C17H23FN2O3 — CID 134074411

IUPACN-[(3-fluorophenyl)methyl]-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
SMILESCOCC1CC2OCCN(C(=O)NCc3cccc(F)c3)C2C1
InChIInChI=1S/C17H23FN2O3/c1-22-11-13-8-15-16(9-13)23-6-5-20(15)17(21)19-10-12-3-2-4-14(18)7-12/h2-4,7,13,15-16H,5-6,8-11H2,1H3,(H,19,21)
InChIKeyOCQBUFDDJGSOEJ-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.16
Rot. Bonds4

About N-[(3-fluorophenyl)methyl]-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide

N-[(3-fluorophenyl)methyl]-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide (PubChem CID 134074411) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
PubChem CID134074411
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC NameN-[(3-fluorophenyl)methyl]-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
SMILESCOCC1CC2OCCN(C(=O)NCc3cccc(F)c3)C2C1
InChIInChI=1S/C17H23FN2O3/c1-22-11-13-8-15-16(9-13)23-6-5-20(15)17(21)19-10-12-3-2-4-14(18)7-12/h2-4,7,13,15-16H,5-6,8-11H2,1H3,(H,19,21)
InChIKeyOCQBUFDDJGSOEJ-UHFFFAOYSA-N
XLogP2.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aS)-N-[(3-fluorophenyl)methyl]-1-[3-(1,2,4-triazol-4-yl)propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
CID 163319546
1-[(3-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61195010
N-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 108898597
(3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155826901
1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone
CID 124796363
1-[(2R)-2-[(3-fluorophenyl)methyl]morpholin-4-yl]-2-methoxyethanone
CID 124952778
(4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide
CID 124726323
(4aR,6R,7aR)-N,N-dimethyl-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
CID 97403816
1-N-[(3-fluorophenyl)methyl]piperidine-1,4-dicarboxamide
CID 47027642
(4S)-8-[(3-fluorophenyl)methylcarbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97130935
N-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746768
N-prop-2-ynyl-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxamide
CID 130619927

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide (CID 134074411) is N-[(3-fluorophenyl)methyl]-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide is COCC1CC2OCCN(C(=O)NCc3cccc(F)c3)C2C1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide?
The InChIKey is OCQBUFDDJGSOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-22-11-13-8-15-16(9-13)23-6-5-20(15)17(21)19-10-12-3-2-4-14(18)7-12/h2-4,7,13,15-16H,5-6,8-11H2,1H3,(H,19,21).
What are the key properties of N-[(3-fluorophenyl)methyl]-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide?
N-[(3-fluorophenyl)methyl]-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide has a molecular weight of 322.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide is sourced from PubChem (CID 134074411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).