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

C25H32N2O2 — CID 92595621

IUPAC1-[(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
SMILESCOc1ccc(CCC(=O)N2CCCC[C@H]3NCC[C@H](c4ccccc4)[C@H]32)cc1
InChIInChI=1S/C25H32N2O2/c1-29-21-13-10-19(11-14-21)12-15-24(28)27-18-6-5-9-23-25(27)22(16-17-26-23)20-7-3-2-4-8-20/h2-4,7-8,10-11,13-14,22-23,25-26H,5-6,9,12,15-18H2,1H3/t22-,23-,25-/m1/s1
InChIKeyYFKNQGHVZXAKIS-VDKIKQQVSA-N
MW392.54 g/mol
LogP4.15
Rot. Bonds5

About 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

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 (PubChem CID 92595621) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID92595621
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name1-[(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
SMILESCOc1ccc(CCC(=O)N2CCCC[C@H]3NCC[C@H](c4ccccc4)[C@H]32)cc1
InChIInChI=1S/C25H32N2O2/c1-29-21-13-10-19(11-14-21)12-15-24(28)27-18-6-5-9-23-25(27)22(16-17-26-23)20-7-3-2-4-8-20/h2-4,7-8,10-11,13-14,22-23,25-26H,5-6,9,12,15-18H2,1H3/t22-,23-,25-/m1/s1
InChIKeyYFKNQGHVZXAKIS-VDKIKQQVSA-N
XLogP4.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 94080739
1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92595522
1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one
CID 121147024
3-[(2R)-1-[4-(4-methoxyphenyl)butanoyl]piperidin-2-yl]propanoic acid
CID 124686357
1-[2-(2-bromoethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 80658927
3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364
[(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
1-[(3aS,9aR)-1,2,3,3a,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-4-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one
CID 110136210
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 119466304
1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95290603
1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95836937

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CCC(=O)N2CCCC[C@H]3NCC[C@H](c4ccccc4)[C@H]32)cc1.
What is the InChIKey of 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?
The InChIKey is YFKNQGHVZXAKIS-VDKIKQQVSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-29-21-13-10-19(11-14-21)12-15-24(28)27-18-6-5-9-23-25(27)22(16-17-26-23)20-7-3-2-4-8-20/h2-4,7-8,10-11,13-14,22-23,25-26H,5-6,9,12,15-18H2,1H3/t22-,23-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 392.54 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92595621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).