[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone

C22H27N3O — CID 92608744

IUPAC[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone
SMILESCN1CC[C@H](c2ccccc2)[C@@H]2[C@H]1CCCCN2C(=O)c1ccccn1
InChIInChI=1S/C22H27N3O/c1-24-16-13-18(17-9-3-2-4-10-17)21-20(24)12-6-8-15-25(21)22(26)19-11-5-7-14-23-19/h2-5,7,9-11,14,18,20-21H,6,8,12-13,15-16H2,1H3/t18-,20-,21-/m1/s1
InChIKeyCBKQBDBWQNGMQS-HMXCVIKNSA-N
MW349.48 g/mol
LogP3.56
Rot. Bonds2

About [(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone

[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone (PubChem CID 92608744) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is [(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone
PubChem CID92608744
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone
SMILESCN1CC[C@H](c2ccccc2)[C@@H]2[C@H]1CCCCN2C(=O)c1ccccn1
InChIInChI=1S/C22H27N3O/c1-24-16-13-18(17-9-3-2-4-10-17)21-20(24)12-6-8-15-25(21)22(26)19-11-5-7-14-23-19/h2-5,7,9-11,14,18,20-21H,6,8,12-13,15-16H2,1H3/t18-,20-,21-/m1/s1
InChIKeyCBKQBDBWQNGMQS-HMXCVIKNSA-N
XLogP3.56
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-2-ylmethanone
CID 92608248
1-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]butan-1-one
CID 92586541
N-[2-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2-oxoethyl]acetamide
CID 110245846
1-(pyridine-2-carbonyl)azepane-2-carboxylic acid
CID 64559743
[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
CID 92608279
[2-(2-hydroxycyclopentyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 79545297
[(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-pyridin-2-ylmethanone
CID 110137979
1-[1-(pyridine-2-carbonyl)pyrrolidin-2-yl]ethanone
CID 168983000
[2-(2-chloroethyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 55187043
1-[(4R,4aR,9aR)-1-(2-fluorobenzoyl)-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone
CID 92549341
[2-(methylaminomethyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone;dihydrochloride
CID 119651815
1-[(4R,4aR,9aR)-5-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]butan-1-one
CID 92586631

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone (CID 92608744) is [(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone is CN1CC[C@H](c2ccccc2)[C@@H]2[C@H]1CCCCN2C(=O)c1ccccn1.
What is the InChIKey of [(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone?
The InChIKey is CBKQBDBWQNGMQS-HMXCVIKNSA-N. The full InChI is InChI=1S/C22H27N3O/c1-24-16-13-18(17-9-3-2-4-10-17)21-20(24)12-6-8-15-25(21)22(26)19-11-5-7-14-23-19/h2-5,7,9-11,14,18,20-21H,6,8,12-13,15-16H2,1H3/t18-,20-,21-/m1/s1.
What are the key properties of [(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone?
[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone has a molecular weight of 349.48 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 92608744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).