[2-[[3-[3-(aminomethyl)phenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]-4-fluorophenyl]methyl formate

C29H31FN2O3 — CID 172524566

IUPAC[2-[[3-[3-(aminomethyl)phenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]-4-fluorophenyl]methyl formate
SMILESNCc1cccc(-c2cc(COc3cc(F)ccc3COC=O)cc(N3CCC4(CC3)CC4)c2)c1
InChIInChI=1S/C29H31FN2O3/c30-26-5-4-24(19-34-20-33)28(16-26)35-18-22-13-25(23-3-1-2-21(12-23)17-31)15-27(14-22)32-10-8-29(6-7-29)9-11-32/h1-5,12-16,20H,6-11,17-19,31H2
InChIKeyHLMKRBFFHQZVHD-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.58
Rot. Bonds9

About [2-[[3-[3-(aminomethyl)phenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]-4-fluorophenyl]methyl formate

[2-[[3-[3-(aminomethyl)phenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]-4-fluorophenyl]methyl formate (PubChem CID 172524566) has the molecular formula C29H31FN2O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is [2-[[3-[3-(aminomethyl)phenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]-4-fluorophenyl]methyl formate.

Molecular Properties

Compound Name[2-[[3-[3-(aminomethyl)phenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]-4-fluorophenyl]methyl formate
PubChem CID172524566
Molecular FormulaC29H31FN2O3
Molecular Weight474.58 g/mol
Exact Mass474.23
IUPAC Name[2-[[3-[3-(aminomethyl)phenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]-4-fluorophenyl]methyl formate
SMILESNCc1cccc(-c2cc(COc3cc(F)ccc3COC=O)cc(N3CCC4(CC3)CC4)c2)c1
InChIInChI=1S/C29H31FN2O3/c30-26-5-4-24(19-34-20-33)28(16-26)35-18-22-13-25(23-3-1-2-21(12-23)17-31)15-27(14-22)32-10-8-29(6-7-29)9-11-32/h1-5,12-16,20H,6-11,17-19,31H2
InChIKeyHLMKRBFFHQZVHD-UHFFFAOYSA-N
XLogP5.58
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [2-[[3-[3-(aminomethyl)phenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]-4-fluorophenyl]methyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[3-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524544
[2-[[3-[3-[(1R)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524540
[3-[3-(2-azaspiro[4.4]nonan-2-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine
CID 172524370
methyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate
CID 172524443
[2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524321
2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid
CID 172524455
[2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524562
[3-[3-(3-azabicyclo[3.2.1]octan-3-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine
CID 172524604
2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid
CID 171852912
2-[2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid
CID 171852928
methyl 2-[2-[[3-[3-(1-aminoethyl)phenyl]-5-(2-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate
CID 172524489
[2,4-bis(phenylmethoxy)phenyl]methyl formate
CID 87851163

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[3-(aminomethyl)phenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]-4-fluorophenyl]methyl formate?
The IUPAC name of [2-[[3-[3-(aminomethyl)phenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]-4-fluorophenyl]methyl formate (CID 172524566) is [2-[[3-[3-(aminomethyl)phenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]-4-fluorophenyl]methyl formate.
What is the SMILES notation for [2-[[3-[3-(aminomethyl)phenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]-4-fluorophenyl]methyl formate?
The canonical SMILES for [2-[[3-[3-(aminomethyl)phenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]-4-fluorophenyl]methyl formate is NCc1cccc(-c2cc(COc3cc(F)ccc3COC=O)cc(N3CCC4(CC3)CC4)c2)c1.
What is the InChIKey of [2-[[3-[3-(aminomethyl)phenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]-4-fluorophenyl]methyl formate?
The InChIKey is HLMKRBFFHQZVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O3/c30-26-5-4-24(19-34-20-33)28(16-26)35-18-22-13-25(23-3-1-2-21(12-23)17-31)15-27(14-22)32-10-8-29(6-7-29)9-11-32/h1-5,12-16,20H,6-11,17-19,31H2.
What are the key properties of [2-[[3-[3-(aminomethyl)phenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]-4-fluorophenyl]methyl formate?
[2-[[3-[3-(aminomethyl)phenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]-4-fluorophenyl]methyl formate has a molecular weight of 474.58 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[3-(aminomethyl)phenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]-4-fluorophenyl]methyl formate is sourced from PubChem (CID 172524566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).