[(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

C22H30N4O — CID 92580771

IUPAC[(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCCC[C@H]3NCC[C@H](c4ccccc4)[C@H]32)n[nH]1
InChIInChI=1S/C22H30N4O/c1-15(2)19-14-20(25-24-19)22(27)26-13-7-6-10-18-21(26)17(11-12-23-18)16-8-4-3-5-9-16/h3-5,8-9,14-15,17-18,21,23H,6-7,10-13H2,1-2H3,(H,24,25)/t17-,18-,21-/m1/s1
InChIKeyODYZNVFIYZLJEZ-DBXWQHBBSA-N
MW366.51 g/mol
LogP3.67
Rot. Bonds3

About [(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

[(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 92580771) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is [(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID92580771
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name[(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCCC[C@H]3NCC[C@H](c4ccccc4)[C@H]32)n[nH]1
InChIInChI=1S/C22H30N4O/c1-15(2)19-14-20(25-24-19)22(27)26-13-7-6-10-18-21(26)17(11-12-23-18)16-8-4-3-5-9-16/h3-5,8-9,14-15,17-18,21,23H,6-7,10-13H2,1-2H3,(H,24,25)/t17-,18-,21-/m1/s1
InChIKeyODYZNVFIYZLJEZ-DBXWQHBBSA-N
XLogP3.67
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone 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

[(2R)-2-(3-methylphenyl)azepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 99808935
1-[(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-3-(4-methoxyphenyl)propan-1-one
CID 92595621
piperazin-1-yl-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 82509447
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 51116149
[2-(3-chlorophenyl)piperazin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 120802596
(3R,3aS,9aR)-3-(3-fluorophenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110136061
[(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
[3-(5-phenyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 75474989
1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110133527
(2R)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)morpholine-2-carboxylic acid
CID 124681565
(2-methyl-2,3-dihydroindol-1-yl)-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 47322681
3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 166520449

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (CID 92580771) is [(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is CC(C)c1cc(C(=O)N2CCCC[C@H]3NCC[C@H](c4ccccc4)[C@H]32)n[nH]1.
What is the InChIKey of [(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is ODYZNVFIYZLJEZ-DBXWQHBBSA-N. The full InChI is InChI=1S/C22H30N4O/c1-15(2)19-14-20(25-24-19)22(27)26-13-7-6-10-18-21(26)17(11-12-23-18)16-8-4-3-5-9-16/h3-5,8-9,14-15,17-18,21,23H,6-7,10-13H2,1-2H3,(H,24,25)/t17-,18-,21-/m1/s1.
What are the key properties of [(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
[(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 366.51 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 92580771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).