(4aR,6S,8aR)-4-(2-methyl-4-phenylpyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide

C22H25N3O3 — CID 156583729

IUPAC(4aR,6S,8aR)-4-(2-methyl-4-phenylpyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
SMILESCc1nccc(-c2ccccc2)c1C(=O)N1CCO[C@@H]2CC[C@H](C(N)=O)C[C@H]21
InChIInChI=1S/C22H25N3O3/c1-14-20(17(9-10-24-14)15-5-3-2-4-6-15)22(27)25-11-12-28-19-8-7-16(21(23)26)13-18(19)25/h2-6,9-10,16,18-19H,7-8,11-13H2,1H3,(H2,23,26)/t16-,18+,19+/m0/s1
InChIKeyYBWZYSSUYWKQFJ-QXAKKESOSA-N
MW379.46 g/mol
LogP2.55
Rot. Bonds3

About (4aR,6S,8aR)-4-(2-methyl-4-phenylpyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide

(4aR,6S,8aR)-4-(2-methyl-4-phenylpyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide (PubChem CID 156583729) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (4aR,6S,8aR)-4-(2-methyl-4-phenylpyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,6S,8aR)-4-(2-methyl-4-phenylpyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
PubChem CID156583729
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(4aR,6S,8aR)-4-(2-methyl-4-phenylpyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
SMILESCc1nccc(-c2ccccc2)c1C(=O)N1CCO[C@@H]2CC[C@H](C(N)=O)C[C@H]21
InChIInChI=1S/C22H25N3O3/c1-14-20(17(9-10-24-14)15-5-3-2-4-6-15)22(27)25-11-12-28-19-8-7-16(21(23)26)13-18(19)25/h2-6,9-10,16,18-19H,7-8,11-13H2,1H3,(H2,23,26)/t16-,18+,19+/m0/s1
InChIKeyYBWZYSSUYWKQFJ-QXAKKESOSA-N
XLogP2.55
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,6S,8aR)-4-(2-methyl-4-phenylpyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide 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

[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 154564374
2-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenylpyridine-3-carboxamide
CID 133265545
[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 56918819
(4aR,6S,8aR)-4-[3-(2-oxoimidazolidin-1-yl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
CID 156586319
[(3S)-3-anilinopiperidin-1-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 95717428
(4aR,6S,8aR)-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
CID 156584086
(4aR,6S,8aR)-N-methyl-4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
CID 155910826
N-[(1R,3R)-3-(hydroxymethyl)cyclohexyl]-2-methyl-4-phenylpyridine-3-carboxamide
CID 163305949
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-methylphenyl)methanone
CID 128946457
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanone
CID 94487085
[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 164693666
[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-quinolin-4-ylmethanone
CID 98811723

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-4-(2-methyl-4-phenylpyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,6S,8aR)-4-(2-methyl-4-phenylpyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide (CID 156583729) is (4aR,6S,8aR)-4-(2-methyl-4-phenylpyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,6S,8aR)-4-(2-methyl-4-phenylpyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,6S,8aR)-4-(2-methyl-4-phenylpyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide is Cc1nccc(-c2ccccc2)c1C(=O)N1CCO[C@@H]2CC[C@H](C(N)=O)C[C@H]21.
What is the InChIKey of (4aR,6S,8aR)-4-(2-methyl-4-phenylpyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
The InChIKey is YBWZYSSUYWKQFJ-QXAKKESOSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14-20(17(9-10-24-14)15-5-3-2-4-6-15)22(27)25-11-12-28-19-8-7-16(21(23)26)13-18(19)25/h2-6,9-10,16,18-19H,7-8,11-13H2,1H3,(H2,23,26)/t16-,18+,19+/m0/s1.
What are the key properties of (4aR,6S,8aR)-4-(2-methyl-4-phenylpyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
(4aR,6S,8aR)-4-(2-methyl-4-phenylpyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-4-(2-methyl-4-phenylpyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 156583729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).