(4-fluoro-2-methylphenyl)-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)methanone

C18H26FN3O — CID 91829336

IUPAC(4-fluoro-2-methylphenyl)-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)methanone
SMILESCc1cc(F)ccc1C(=O)N1CCCN(C)C2(CCNCC2)C1
InChIInChI=1S/C18H26FN3O/c1-14-12-15(19)4-5-16(14)17(23)22-11-3-10-21(2)18(13-22)6-8-20-9-7-18/h4-5,12,20H,3,6-11,13H2,1-2H3
InChIKeyXPBHWXQAHYXOAO-UHFFFAOYSA-N
MW319.42 g/mol
LogP2.03
Rot. Bonds1

About (4-fluoro-2-methylphenyl)-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)methanone

(4-fluoro-2-methylphenyl)-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)methanone (PubChem CID 91829336) has the molecular formula C18H26FN3O and a molecular weight of 319.42 g/mol. Its IUPAC name is (4-fluoro-2-methylphenyl)-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)methanone.

Molecular Properties

Compound Name(4-fluoro-2-methylphenyl)-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)methanone
PubChem CID91829336
Molecular FormulaC18H26FN3O
Molecular Weight319.42 g/mol
Exact Mass319.21
IUPAC Name(4-fluoro-2-methylphenyl)-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)methanone
SMILESCc1cc(F)ccc1C(=O)N1CCCN(C)C2(CCNCC2)C1
InChIInChI=1S/C18H26FN3O/c1-14-12-15(19)4-5-16(14)17(23)22-11-3-10-21(2)18(13-22)6-8-20-9-7-18/h4-5,12,20H,3,6-11,13H2,1-2H3
InChIKeyXPBHWXQAHYXOAO-UHFFFAOYSA-N
XLogP2.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-2-hydroxyphenyl)-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)methanone
CID 77089574
azetidin-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 130163592
azepan-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 112702240
(3,3-diethylpyrrolidin-1-yl)-(4-fluoro-2-methylphenyl)methanone
CID 112702471
(4-fluoro-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103820490
3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 107323009
1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 115745793
(2,2-dimethylpyrrolidin-1-yl)-(4-fluoro-2-methylphenyl)methanone
CID 112702642
(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 56744173
(4-fluoro-2-methylphenyl)-(1,3-oxazolidin-3-yl)methanone
CID 130766014
(4-fluoro-2-methylphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106313557
(2R)-2-(2-chlorophenyl)-2-hydroxy-1-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone
CID 99946553

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-methylphenyl)-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)methanone?
The IUPAC name of (4-fluoro-2-methylphenyl)-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)methanone (CID 91829336) is (4-fluoro-2-methylphenyl)-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)methanone.
What is the SMILES notation for (4-fluoro-2-methylphenyl)-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)methanone?
The canonical SMILES for (4-fluoro-2-methylphenyl)-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)methanone is Cc1cc(F)ccc1C(=O)N1CCCN(C)C2(CCNCC2)C1.
What is the InChIKey of (4-fluoro-2-methylphenyl)-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)methanone?
The InChIKey is XPBHWXQAHYXOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O/c1-14-12-15(19)4-5-16(14)17(23)22-11-3-10-21(2)18(13-22)6-8-20-9-7-18/h4-5,12,20H,3,6-11,13H2,1-2H3.
What are the key properties of (4-fluoro-2-methylphenyl)-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)methanone?
(4-fluoro-2-methylphenyl)-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)methanone has a molecular weight of 319.42 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methylphenyl)-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)methanone is sourced from PubChem (CID 91829336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).