3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline

C21H26FN3O2 — CID 131661264

IUPAC3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline
SMILESFc1cccc(NCC2COC3(COCCN(Cc4ccncc4)C3)C2)c1
InChIInChI=1S/C21H26FN3O2/c22-19-2-1-3-20(10-19)24-12-18-11-21(27-14-18)15-25(8-9-26-16-21)13-17-4-6-23-7-5-17/h1-7,10,18,24H,8-9,11-16H2
InChIKeyRVTOBWIVFIUXSV-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.94
Rot. Bonds5

About 3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline

3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline (PubChem CID 131661264) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline
PubChem CID131661264
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline
SMILESFc1cccc(NCC2COC3(COCCN(Cc4ccncc4)C3)C2)c1
InChIInChI=1S/C21H26FN3O2/c22-19-2-1-3-20(10-19)24-12-18-11-21(27-14-18)15-25(8-9-26-16-21)13-17-4-6-23-7-5-17/h1-7,10,18,24H,8-9,11-16H2
InChIKeyRVTOBWIVFIUXSV-UHFFFAOYSA-N
XLogP2.94
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline with MolForge

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Related Compounds

3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid)
CID 155857030
3-methyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline
CID 131655708
N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline
CID 134077586
N-methyl-N-[[(3R,5S)-7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine
CID 124519988
4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131659019
7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131645137
1-[(3S,5S)-7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine
CID 97375192
N-[[(3S,5S)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
CID 98778543
N-[[(3R,5S)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
CID 124522071
2-[3-[(pyridin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol
CID 131642807
N-[[9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]pyridin-4-amine
CID 134072630
(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814780

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline?
The IUPAC name of 3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline (CID 131661264) is 3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline.
What is the SMILES notation for 3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline?
The canonical SMILES for 3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline is Fc1cccc(NCC2COC3(COCCN(Cc4ccncc4)C3)C2)c1.
What is the InChIKey of 3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline?
The InChIKey is RVTOBWIVFIUXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c22-19-2-1-3-20(10-19)24-12-18-11-21(27-14-18)15-25(8-9-26-16-21)13-17-4-6-23-7-5-17/h1-7,10,18,24H,8-9,11-16H2.
What are the key properties of 3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline?
3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline has a molecular weight of 371.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline is sourced from PubChem (CID 131661264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).