[(4aS,6R,7aS)-4-[(3-chloro-2-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol

C15H19ClFNO2 — CID 172897065

IUPAC[(4aS,6R,7aS)-4-[(3-chloro-2-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
SMILESOC[C@H]1C[C@@H]2OCCN(Cc3cccc(Cl)c3F)[C@H]2C1
InChIInChI=1S/C15H19ClFNO2/c16-12-3-1-2-11(15(12)17)8-18-4-5-20-14-7-10(9-19)6-13(14)18/h1-3,10,13-14,19H,4-9H2/t10-,13+,14+/m1/s1
InChIKeyVRCZMZWCYKCMQX-SWHYSGLUSA-N
MW299.77 g/mol
LogP2.45
Rot. Bonds3

About [(4aS,6R,7aS)-4-[(3-chloro-2-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol

[(4aS,6R,7aS)-4-[(3-chloro-2-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol (PubChem CID 172897065) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is [(4aS,6R,7aS)-4-[(3-chloro-2-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol.

Molecular Properties

Compound Name[(4aS,6R,7aS)-4-[(3-chloro-2-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
PubChem CID172897065
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Name[(4aS,6R,7aS)-4-[(3-chloro-2-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
SMILESOC[C@H]1C[C@@H]2OCCN(Cc3cccc(Cl)c3F)[C@H]2C1
InChIInChI=1S/C15H19ClFNO2/c16-12-3-1-2-11(15(12)17)8-18-4-5-20-14-7-10(9-19)6-13(14)18/h1-3,10,13-14,19H,4-9H2/t10-,13+,14+/m1/s1
InChIKeyVRCZMZWCYKCMQX-SWHYSGLUSA-N
XLogP2.45
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aS,6R,7aS)-4-[(3-chloro-2-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol with MolForge

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Related Compounds

[4-[(3-chloro-2-fluorophenyl)methyl]morpholin-3-yl]methanol
CID 102858362
methyl 4-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]benzoate
CID 172896551
[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine
CID 107113319
2-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-8-fluoro-1H-quinolin-4-one
CID 172897275
2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-2-yl]ethanol
CID 113345056
[4-[(3-chloro-2-fluorophenyl)methyl]-5-methylmorpholin-2-yl]methanol
CID 86781915
[(4aS,6R,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 172896298
[(4aS,6R,7aS)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 172896431
methyl 4-[(3-chloro-2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 103886869
[(4aS,6R)-4-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154567630
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzonitrile
CID 103912086
[(4aS,6R)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154570358

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7aS)-4-[(3-chloro-2-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The IUPAC name of [(4aS,6R,7aS)-4-[(3-chloro-2-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol (CID 172897065) is [(4aS,6R,7aS)-4-[(3-chloro-2-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol.
What is the SMILES notation for [(4aS,6R,7aS)-4-[(3-chloro-2-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The canonical SMILES for [(4aS,6R,7aS)-4-[(3-chloro-2-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol is OC[C@H]1C[C@@H]2OCCN(Cc3cccc(Cl)c3F)[C@H]2C1.
What is the InChIKey of [(4aS,6R,7aS)-4-[(3-chloro-2-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The InChIKey is VRCZMZWCYKCMQX-SWHYSGLUSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c16-12-3-1-2-11(15(12)17)8-18-4-5-20-14-7-10(9-19)6-13(14)18/h1-3,10,13-14,19H,4-9H2/t10-,13+,14+/m1/s1.
What are the key properties of [(4aS,6R,7aS)-4-[(3-chloro-2-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
[(4aS,6R,7aS)-4-[(3-chloro-2-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol has a molecular weight of 299.77 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,7aS)-4-[(3-chloro-2-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol is sourced from PubChem (CID 172897065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).