[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone

C24H30FN3O — CID 110140454

IUPAC[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone
SMILESCN1CCCC[C@@H]2N(C(=O)c3cncc(Cc4cccc(F)c4)c3)CCC[C@@]21C
InChIInChI=1S/C24H30FN3O/c1-24-10-6-12-28(22(24)9-3-4-11-27(24)2)23(29)20-14-19(16-26-17-20)13-18-7-5-8-21(25)15-18/h5,7-8,14-17,22H,3-4,6,9-13H2,1-2H3/t22-,24-/m0/s1
InChIKeyJARWRXQXKYTYCK-UPVQGACJSA-N
MW395.52 g/mol
LogP4.29
Rot. Bonds3

About [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone

[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone (PubChem CID 110140454) has the molecular formula C24H30FN3O and a molecular weight of 395.52 g/mol. Its IUPAC name is [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone
PubChem CID110140454
Molecular FormulaC24H30FN3O
Molecular Weight395.52 g/mol
Exact Mass395.24
IUPAC Name[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone
SMILESCN1CCCC[C@@H]2N(C(=O)c3cncc(Cc4cccc(F)c4)c3)CCC[C@@]21C
InChIInChI=1S/C24H30FN3O/c1-24-10-6-12-28(22(24)9-3-4-11-27(24)2)23(29)20-14-19(16-26-17-20)13-18-7-5-8-21(25)15-18/h5,7-8,14-17,22H,3-4,6,9-13H2,1-2H3/t22-,24-/m0/s1
InChIKeyJARWRXQXKYTYCK-UPVQGACJSA-N
XLogP4.29
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone with MolForge

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Related Compounds

[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone
CID 110133490
[(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone
CID 110140482
[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[6-(2-ethylimidazol-1-yl)-3-pyridinyl]methanone
CID 110140427
[(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 110133543
[(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
CID 110133547
N-[2-[(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-oxoethyl]-5-hydroxypyridine-3-carboxamide
CID 110141088
[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(2-methylpiperidin-1-yl)methanone
CID 58211278
[(2R)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-[5-[(3-methoxyphenyl)methyl]-3-pyridinyl]methanone
CID 129454739
1-[(4aR,8aS)-5-[6-[(2-fluorophenyl)methyl]pyridine-3-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110140487
[(2R)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 125002225
methyl 1-(5-fluoropyridine-3-carbonyl)piperidine-2-carboxylate
CID 113256468
cyclobutyl-[2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-methylpyrrolidin-1-yl]methanone
CID 110110461

Frequently Asked Questions

What is the IUPAC name of [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone?
The IUPAC name of [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone (CID 110140454) is [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone.
What is the SMILES notation for [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone?
The canonical SMILES for [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone is CN1CCCC[C@@H]2N(C(=O)c3cncc(Cc4cccc(F)c4)c3)CCC[C@@]21C.
What is the InChIKey of [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone?
The InChIKey is JARWRXQXKYTYCK-UPVQGACJSA-N. The full InChI is InChI=1S/C24H30FN3O/c1-24-10-6-12-28(22(24)9-3-4-11-27(24)2)23(29)20-14-19(16-26-17-20)13-18-7-5-8-21(25)15-18/h5,7-8,14-17,22H,3-4,6,9-13H2,1-2H3/t22-,24-/m0/s1.
What are the key properties of [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone?
[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone has a molecular weight of 395.52 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone is sourced from PubChem (CID 110140454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).