(4aR,6S,8aR)-N-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide

C15H19FN2O2 — CID 154822836

IUPAC(4aR,6S,8aR)-N-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
SMILESO=C(Nc1cccc(F)c1)[C@H]1CC[C@H]2OCCN[C@@H]2C1
InChIInChI=1S/C15H19FN2O2/c16-11-2-1-3-12(9-11)18-15(19)10-4-5-14-13(8-10)17-6-7-20-14/h1-3,9-10,13-14,17H,4-8H2,(H,18,19)/t10-,13+,14+/m0/s1
InChIKeyJLEKSPPEBDUFQS-ZLKJLUDKSA-N
MW278.33 g/mol
LogP1.92
Rot. Bonds2

About (4aR,6S,8aR)-N-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide

(4aR,6S,8aR)-N-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide (PubChem CID 154822836) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is (4aR,6S,8aR)-N-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,6S,8aR)-N-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
PubChem CID154822836
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name(4aR,6S,8aR)-N-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
SMILESO=C(Nc1cccc(F)c1)[C@H]1CC[C@H]2OCCN[C@@H]2C1
InChIInChI=1S/C15H19FN2O2/c16-11-2-1-3-12(9-11)18-15(19)10-4-5-14-13(8-10)17-6-7-20-14/h1-3,9-10,13-14,17H,4-8H2,(H,18,19)/t10-,13+,14+/m0/s1
InChIKeyJLEKSPPEBDUFQS-ZLKJLUDKSA-N
XLogP1.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aR,6S,8aR)-N-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide with MolForge

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Related Compounds

(4aR,6S,8aR)-N-(5-fluoro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 171317452
(4aR,6S,8aR)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
CID 155503313
(4aR,6S,8aR)-N-(2,3-dimethylquinoxalin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
CID 154817768
trans-(1S,3S)-1-N,3-N-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxamide
CID 7832111
(4aR,6S,8aR)-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 163334580
1-N-(4-acetamidophenyl)-4-N-(3-fluorophenyl)cyclohexane-1,4-dicarboxamide
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CID 119298680
3-[(3-aminocyclopentanecarbonyl)amino]-N-(3-fluorophenyl)benzamide
CID 119740416
(1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-N-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,6S,8aR)-N-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide (CID 154822836) is (4aR,6S,8aR)-N-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,6S,8aR)-N-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,6S,8aR)-N-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide is O=C(Nc1cccc(F)c1)[C@H]1CC[C@H]2OCCN[C@@H]2C1.
What is the InChIKey of (4aR,6S,8aR)-N-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide?
The InChIKey is JLEKSPPEBDUFQS-ZLKJLUDKSA-N. The full InChI is InChI=1S/C15H19FN2O2/c16-11-2-1-3-12(9-11)18-15(19)10-4-5-14-13(8-10)17-6-7-20-14/h1-3,9-10,13-14,17H,4-8H2,(H,18,19)/t10-,13+,14+/m0/s1.
What are the key properties of (4aR,6S,8aR)-N-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide?
(4aR,6S,8aR)-N-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide has a molecular weight of 278.33 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-N-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 154822836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).