3-fluoro-4-morpholin-4-yl-N-[[8-(quinolin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]aniline

C28H33FN4O — CID 70334545

IUPAC3-fluoro-4-morpholin-4-yl-N-[[8-(quinolin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]aniline
SMILESFc1cc(NCC2CC3CCC(C2)N3Cc2ccc3ccccc3n2)ccc1N1CCOCC1
InChIInChI=1S/C28H33FN4O/c29-26-17-22(7-10-28(26)32-11-13-34-14-12-32)30-18-20-15-24-8-9-25(16-20)33(24)19-23-6-5-21-3-1-2-4-27(21)31-23/h1-7,10,17,20,24-25,30H,8-9,11-16,18-19H2
InChIKeyCMHDBUIMVLMYMP-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.07
Rot. Bonds6

About 3-fluoro-4-morpholin-4-yl-N-[[8-(quinolin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]aniline

3-fluoro-4-morpholin-4-yl-N-[[8-(quinolin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]aniline (PubChem CID 70334545) has the molecular formula C28H33FN4O and a molecular weight of 460.60 g/mol. Its IUPAC name is 3-fluoro-4-morpholin-4-yl-N-[[8-(quinolin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-morpholin-4-yl-N-[[8-(quinolin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]aniline
PubChem CID70334545
Molecular FormulaC28H33FN4O
Molecular Weight460.60 g/mol
Exact Mass460.26
IUPAC Name3-fluoro-4-morpholin-4-yl-N-[[8-(quinolin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]aniline
SMILESFc1cc(NCC2CC3CCC(C2)N3Cc2ccc3ccccc3n2)ccc1N1CCOCC1
InChIInChI=1S/C28H33FN4O/c29-26-17-22(7-10-28(26)32-11-13-34-14-12-32)30-18-20-15-24-8-9-25(16-20)33(24)19-23-6-5-21-3-1-2-4-27(21)31-23/h1-7,10,17,20,24-25,30H,8-9,11-16,18-19H2
InChIKeyCMHDBUIMVLMYMP-UHFFFAOYSA-N
XLogP5.07
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-morpholin-4-yl-N-(oxiran-2-ylmethyl)aniline
CID 123224004
N-(3-fluoro-4-morpholin-4-ylphenyl)-N-(oxan-4-ylmethyl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide
CID 11706607
N-ethyl-3-fluoro-4-morpholin-4-ylaniline
CID 123788462
3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-4-morpholin-4-ylaniline;1-methylpiperidine-4-carbaldehyde
CID 160755864
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline
CID 11709354
N-[[3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline
CID 69039024
3-fluoro-N-[[3-[(2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline
CID 67307396
3-fluoro-4-morpholin-4-yl-N-[[3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline
CID 69039009
3-fluoro-N-(piperidin-4-ylmethyl)-4-pyrrolidin-1-ylaniline
CID 79707391
N-(3-fluoro-4-morpholin-4-ylphenyl)quinazolin-4-amine
CID 138038403
N-(2,2-dimethoxyethyl)-3-fluoro-4-morpholin-4-ylaniline
CID 66700439
1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)-1-[[8-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]urea
CID 162580950

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-morpholin-4-yl-N-[[8-(quinolin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]aniline?
The IUPAC name of 3-fluoro-4-morpholin-4-yl-N-[[8-(quinolin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]aniline (CID 70334545) is 3-fluoro-4-morpholin-4-yl-N-[[8-(quinolin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]aniline.
What is the SMILES notation for 3-fluoro-4-morpholin-4-yl-N-[[8-(quinolin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]aniline?
The canonical SMILES for 3-fluoro-4-morpholin-4-yl-N-[[8-(quinolin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]aniline is Fc1cc(NCC2CC3CCC(C2)N3Cc2ccc3ccccc3n2)ccc1N1CCOCC1.
What is the InChIKey of 3-fluoro-4-morpholin-4-yl-N-[[8-(quinolin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]aniline?
The InChIKey is CMHDBUIMVLMYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O/c29-26-17-22(7-10-28(26)32-11-13-34-14-12-32)30-18-20-15-24-8-9-25(16-20)33(24)19-23-6-5-21-3-1-2-4-27(21)31-23/h1-7,10,17,20,24-25,30H,8-9,11-16,18-19H2.
What are the key properties of 3-fluoro-4-morpholin-4-yl-N-[[8-(quinolin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]aniline?
3-fluoro-4-morpholin-4-yl-N-[[8-(quinolin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]aniline has a molecular weight of 460.60 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-morpholin-4-yl-N-[[8-(quinolin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]aniline is sourced from PubChem (CID 70334545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).