4-fluoro-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.6]undecan-8-yl)benzamide

C21H29FN2O3 — CID 20517827

IUPAC4-fluoro-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.6]undecan-8-yl)benzamide
SMILESCN(C(=O)c1ccc(F)cc1)C1CCCC2(CC1N1CCCC1)OCCO2
InChIInChI=1S/C21H29FN2O3/c1-23(20(25)16-6-8-17(22)9-7-16)18-5-4-10-21(26-13-14-27-21)15-19(18)24-11-2-3-12-24/h6-9,18-19H,2-5,10-15H2,1H3
InChIKeyTVAIVBYHABNIGQ-UHFFFAOYSA-N
MW376.47 g/mol
LogP3.05
Rot. Bonds3

About 4-fluoro-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.6]undecan-8-yl)benzamide

4-fluoro-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.6]undecan-8-yl)benzamide (PubChem CID 20517827) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.6]undecan-8-yl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.6]undecan-8-yl)benzamide
PubChem CID20517827
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Name4-fluoro-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.6]undecan-8-yl)benzamide
SMILESCN(C(=O)c1ccc(F)cc1)C1CCCC2(CC1N1CCCC1)OCCO2
InChIInChI=1S/C21H29FN2O3/c1-23(20(25)16-6-8-17(22)9-7-16)18-5-4-10-21(26-13-14-27-21)15-19(18)24-11-2-3-12-24/h6-9,18-19H,2-5,10-15H2,1H3
InChIKeyTVAIVBYHABNIGQ-UHFFFAOYSA-N
XLogP3.05
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.6]undecan-8-yl)benzamide?
The IUPAC name of 4-fluoro-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.6]undecan-8-yl)benzamide (CID 20517827) is 4-fluoro-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.6]undecan-8-yl)benzamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.6]undecan-8-yl)benzamide?
The canonical SMILES for 4-fluoro-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.6]undecan-8-yl)benzamide is CN(C(=O)c1ccc(F)cc1)C1CCCC2(CC1N1CCCC1)OCCO2.
What is the InChIKey of 4-fluoro-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.6]undecan-8-yl)benzamide?
The InChIKey is TVAIVBYHABNIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-23(20(25)16-6-8-17(22)9-7-16)18-5-4-10-21(26-13-14-27-21)15-19(18)24-11-2-3-12-24/h6-9,18-19H,2-5,10-15H2,1H3.
What are the key properties of 4-fluoro-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.6]undecan-8-yl)benzamide?
4-fluoro-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.6]undecan-8-yl)benzamide has a molecular weight of 376.47 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.6]undecan-8-yl)benzamide is sourced from PubChem (CID 20517827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).