9-[(3-chloro-2-fluorophenyl)methyl]-2-(3-methylbut-2-enyl)-6-oxa-2,9-diazaspiro[4.5]decane;formic acid

C20H28ClFN2O3 — CID 171321595

IUPAC9-[(3-chloro-2-fluorophenyl)methyl]-2-(3-methylbut-2-enyl)-6-oxa-2,9-diazaspiro[4.5]decane;formic acid
SMILESCC(C)=CCN1CCC2(C1)CN(Cc1cccc(Cl)c1F)CCO2.O=CO
InChIInChI=1S/C19H26ClFN2O.CH2O2/c1-15(2)6-8-22-9-7-19(13-22)14-23(10-11-24-19)12-16-4-3-5-17(20)18(16)21;2-1-3/h3-6H,7-14H2,1-2H3;1H,(H,2,3)
InChIKeyGSTVLZCXBUGJFS-UHFFFAOYSA-N
MW398.91 g/mol
LogP3.42
Rot. Bonds4

About 9-[(3-chloro-2-fluorophenyl)methyl]-2-(3-methylbut-2-enyl)-6-oxa-2,9-diazaspiro[4.5]decane;formic acid

9-[(3-chloro-2-fluorophenyl)methyl]-2-(3-methylbut-2-enyl)-6-oxa-2,9-diazaspiro[4.5]decane;formic acid (PubChem CID 171321595) has the molecular formula C20H28ClFN2O3 and a molecular weight of 398.91 g/mol. Its IUPAC name is 9-[(3-chloro-2-fluorophenyl)methyl]-2-(3-methylbut-2-enyl)-6-oxa-2,9-diazaspiro[4.5]decane;formic acid.

Molecular Properties

Compound Name9-[(3-chloro-2-fluorophenyl)methyl]-2-(3-methylbut-2-enyl)-6-oxa-2,9-diazaspiro[4.5]decane;formic acid
PubChem CID171321595
Molecular FormulaC20H28ClFN2O3
Molecular Weight398.91 g/mol
Exact Mass398.18
IUPAC Name9-[(3-chloro-2-fluorophenyl)methyl]-2-(3-methylbut-2-enyl)-6-oxa-2,9-diazaspiro[4.5]decane;formic acid
SMILESCC(C)=CCN1CCC2(C1)CN(Cc1cccc(Cl)c1F)CCO2.O=CO
InChIInChI=1S/C19H26ClFN2O.CH2O2/c1-15(2)6-8-22-9-7-19(13-22)14-23(10-11-24-19)12-16-4-3-5-17(20)18(16)21;2-1-3/h3-6H,7-14H2,1-2H3;1H,(H,2,3)
InChIKeyGSTVLZCXBUGJFS-UHFFFAOYSA-N
XLogP3.42
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[(3-chloro-2-fluorophenyl)methyl]-2-(3-methylbut-2-enyl)-6-oxa-2,9-diazaspiro[4.5]decane;formic acid 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

1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 114489088
N-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 166618840
(1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 70788381
2-[(3-chloro-2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane
CID 120906452
1-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781953
9-benzyl-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid
CID 154916082
(5S,9S)-2-[(2-chlorophenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine
CID 124806617
9-[[2-(difluoromethoxy)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid
CID 154916360
9-[(3-chloro-2-fluorophenyl)methyl]-2-[(2R)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97148997
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 103885963
2-chloro-6-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol
CID 112616380
(6R)-8-benzyl-4-methyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 95043156

Frequently Asked Questions

What is the IUPAC name of 9-[(3-chloro-2-fluorophenyl)methyl]-2-(3-methylbut-2-enyl)-6-oxa-2,9-diazaspiro[4.5]decane;formic acid?
The IUPAC name of 9-[(3-chloro-2-fluorophenyl)methyl]-2-(3-methylbut-2-enyl)-6-oxa-2,9-diazaspiro[4.5]decane;formic acid (CID 171321595) is 9-[(3-chloro-2-fluorophenyl)methyl]-2-(3-methylbut-2-enyl)-6-oxa-2,9-diazaspiro[4.5]decane;formic acid.
What is the SMILES notation for 9-[(3-chloro-2-fluorophenyl)methyl]-2-(3-methylbut-2-enyl)-6-oxa-2,9-diazaspiro[4.5]decane;formic acid?
The canonical SMILES for 9-[(3-chloro-2-fluorophenyl)methyl]-2-(3-methylbut-2-enyl)-6-oxa-2,9-diazaspiro[4.5]decane;formic acid is CC(C)=CCN1CCC2(C1)CN(Cc1cccc(Cl)c1F)CCO2.O=CO.
What is the InChIKey of 9-[(3-chloro-2-fluorophenyl)methyl]-2-(3-methylbut-2-enyl)-6-oxa-2,9-diazaspiro[4.5]decane;formic acid?
The InChIKey is GSTVLZCXBUGJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN2O.CH2O2/c1-15(2)6-8-22-9-7-19(13-22)14-23(10-11-24-19)12-16-4-3-5-17(20)18(16)21;2-1-3/h3-6H,7-14H2,1-2H3;1H,(H,2,3).
What are the key properties of 9-[(3-chloro-2-fluorophenyl)methyl]-2-(3-methylbut-2-enyl)-6-oxa-2,9-diazaspiro[4.5]decane;formic acid?
9-[(3-chloro-2-fluorophenyl)methyl]-2-(3-methylbut-2-enyl)-6-oxa-2,9-diazaspiro[4.5]decane;formic acid has a molecular weight of 398.91 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-chloro-2-fluorophenyl)methyl]-2-(3-methylbut-2-enyl)-6-oxa-2,9-diazaspiro[4.5]decane;formic acid is sourced from PubChem (CID 171321595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).