1-[(4R)-4-hydroxy-4-methylazepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione

C18H25NO4 — CID 99946284

IUPAC1-[(4R)-4-hydroxy-4-methylazepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2CCC[C@@](C)(O)CC2)cc1
InChIInChI=1S/C18H25NO4/c1-18(22)10-3-12-19(13-11-18)17(21)9-8-16(20)14-4-6-15(23-2)7-5-14/h4-7,22H,3,8-13H2,1-2H3/t18-/m1/s1
InChIKeyVXQHWPMBSMWYKU-GOSISDBHSA-N
MW319.40 g/mol
LogP2.42
Rot. Bonds5

About 1-[(4R)-4-hydroxy-4-methylazepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione

1-[(4R)-4-hydroxy-4-methylazepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione (PubChem CID 99946284) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[(4R)-4-hydroxy-4-methylazepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[(4R)-4-hydroxy-4-methylazepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
PubChem CID99946284
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-[(4R)-4-hydroxy-4-methylazepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2CCC[C@@](C)(O)CC2)cc1
InChIInChI=1S/C18H25NO4/c1-18(22)10-3-12-19(13-11-18)17(21)9-8-16(20)14-4-6-15(23-2)7-5-14/h4-7,22H,3,8-13H2,1-2H3/t18-/m1/s1
InChIKeyVXQHWPMBSMWYKU-GOSISDBHSA-N
XLogP2.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4R)-4-hydroxy-4-methylazepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione 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

1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 133125787
1-(4-methoxyphenyl)-4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)butane-1,4-dione
CID 50964654
1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119401755
(2S)-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxamide
CID 146101887
ethyl 4-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 6620519
1-(4-aminopiperidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119374647
1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one
CID 107406466
1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
CID 119415930
1-(7-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 108735847
2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406764
1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 110610297
1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one
CID 107406662

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-hydroxy-4-methylazepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-[(4R)-4-hydroxy-4-methylazepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione (CID 99946284) is 1-[(4R)-4-hydroxy-4-methylazepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[(4R)-4-hydroxy-4-methylazepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-[(4R)-4-hydroxy-4-methylazepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione is COc1ccc(C(=O)CCC(=O)N2CCC[C@@](C)(O)CC2)cc1.
What is the InChIKey of 1-[(4R)-4-hydroxy-4-methylazepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
The InChIKey is VXQHWPMBSMWYKU-GOSISDBHSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(22)10-3-12-19(13-11-18)17(21)9-8-16(20)14-4-6-15(23-2)7-5-14/h4-7,22H,3,8-13H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-[(4R)-4-hydroxy-4-methylazepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
1-[(4R)-4-hydroxy-4-methylazepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione has a molecular weight of 319.40 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-hydroxy-4-methylazepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 99946284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).