2-(4-chlorophenyl)-1-[7-[(3-fluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone

C23H26ClFN2O2 — CID 97392995

IUPAC2-(4-chlorophenyl)-1-[7-[(3-fluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
SMILESCOc1ccc(CN2CCC3(CC2)CN(C(=O)Cc2ccc(Cl)cc2)C3)cc1F
InChIInChI=1S/C23H26ClFN2O2/c1-29-21-7-4-18(12-20(21)25)14-26-10-8-23(9-11-26)15-27(16-23)22(28)13-17-2-5-19(24)6-3-17/h2-7,12H,8-11,13-16H2,1H3
InChIKeyNHXKFJBQRKDYAX-UHFFFAOYSA-N
MW416.92 g/mol
LogP4.15
Rot. Bonds5

About 2-(4-chlorophenyl)-1-[7-[(3-fluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone

2-(4-chlorophenyl)-1-[7-[(3-fluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone (PubChem CID 97392995) has the molecular formula C23H26ClFN2O2 and a molecular weight of 416.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[7-[(3-fluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[7-[(3-fluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
PubChem CID97392995
Molecular FormulaC23H26ClFN2O2
Molecular Weight416.92 g/mol
Exact Mass416.17
IUPAC Name2-(4-chlorophenyl)-1-[7-[(3-fluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
SMILESCOc1ccc(CN2CCC3(CC2)CN(C(=O)Cc2ccc(Cl)cc2)C3)cc1F
InChIInChI=1S/C23H26ClFN2O2/c1-29-21-7-4-18(12-20(21)25)14-26-10-8-23(9-11-26)15-27(16-23)22(28)13-17-2-5-19(24)6-3-17/h2-7,12H,8-11,13-16H2,1H3
InChIKeyNHXKFJBQRKDYAX-UHFFFAOYSA-N
XLogP4.15
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.92
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355
2-(4-chlorophenyl)-1-[7-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CID 97408658
2-(4-chlorophenyl)-1-[7-[(4-hydroxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CID 97473020
2-(4-chlorophenyl)-1-[6-[(3,4-difluorophenyl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
CID 170787318
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypiperidine-4-carboxylic acid
CID 56896082
2-(4-chlorophenyl)-1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CID 97408659
N-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 31773245
4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17490595
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
2-(4-chlorophenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 69429885
methyl 4-[[2-[2-(4-chlorophenyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzoate
CID 170787480

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[7-[(3-fluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[7-[(3-fluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone (CID 97392995) is 2-(4-chlorophenyl)-1-[7-[(3-fluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[7-[(3-fluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[7-[(3-fluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone is COc1ccc(CN2CCC3(CC2)CN(C(=O)Cc2ccc(Cl)cc2)C3)cc1F.
What is the InChIKey of 2-(4-chlorophenyl)-1-[7-[(3-fluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone?
The InChIKey is NHXKFJBQRKDYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O2/c1-29-21-7-4-18(12-20(21)25)14-26-10-8-23(9-11-26)15-27(16-23)22(28)13-17-2-5-19(24)6-3-17/h2-7,12H,8-11,13-16H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-[7-[(3-fluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone?
2-(4-chlorophenyl)-1-[7-[(3-fluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone has a molecular weight of 416.92 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[7-[(3-fluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone is sourced from PubChem (CID 97392995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).