(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

C14H19ClFN3O2 — CID 171317452

IUPAC(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
SMILESCl.O=C(Nc1cncc(F)c1)[C@H]1CC[C@H]2OCCN[C@@H]2C1
InChIInChI=1S/C14H18FN3O2.ClH/c15-10-6-11(8-16-7-10)18-14(19)9-1-2-13-12(5-9)17-3-4-20-13;/h6-9,12-13,17H,1-5H2,(H,18,19);1H/t9-,12+,13+;/m0./s1
InChIKeyUXXLIAGYSNDYNN-UNYOOBBASA-N
MW315.78 g/mol
LogP1.74
Rot. Bonds2

About (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

(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 (PubChem CID 171317452) has the molecular formula C14H19ClFN3O2 and a molecular weight of 315.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171317452
Molecular FormulaC14H19ClFN3O2
Molecular Weight315.78 g/mol
Exact Mass315.11
IUPAC Name(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
SMILESCl.O=C(Nc1cncc(F)c1)[C@H]1CC[C@H]2OCCN[C@@H]2C1
InChIInChI=1S/C14H18FN3O2.ClH/c15-10-6-11(8-16-7-10)18-14(19)9-1-2-13-12(5-9)17-3-4-20-13;/h6-9,12-13,17H,1-5H2,(H,18,19);1H/t9-,12+,13+;/m0./s1
InChIKeyUXXLIAGYSNDYNN-UNYOOBBASA-N
XLogP1.74
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(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
(4aR,6S,8aR)-N-(3-chloro-4-imidazol-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride
CID 163334225
(2S,3R)-N-(5-fluoro-3-pyridinyl)-3-methyloxolane-2-carboxamide
CID 126793790
(4aR,6S,8aR)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
CID 154820275
(4aR,6S,8aR)-N-[2-(2H-triazol-4-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 163333994
(3R)-N-(5-fluoro-3-pyridinyl)thiolane-3-carboxamide
CID 129349225
(4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 163333468
(4aR,6S,8aR)-N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride
CID 163334928
(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-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 155940378

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.O=C(Nc1cncc(F)c1)[C@H]1CC[C@H]2OCCN[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is UXXLIAGYSNDYNN-UNYOOBBASA-N. The full InChI is InChI=1S/C14H18FN3O2.ClH/c15-10-6-11(8-16-7-10)18-14(19)9-1-2-13-12(5-9)17-3-4-20-13;/h6-9,12-13,17H,1-5H2,(H,18,19);1H/t9-,12+,13+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 315.78 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171317452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).