(4-chlorophenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone

C32H36ClFN2O2 — CID 110067268

IUPAC(4-chlorophenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1
InChIInChI=1S/C32H36ClFN2O2/c33-28-14-12-26(13-15-28)31(37)36-19-17-32(18-20-36)16-6-5-8-25-7-2-4-11-30(25)38-22-21-35(24-32)23-27-9-1-3-10-29(27)34/h1-4,7,9-15H,5-6,8,16-24H2
InChIKeyAGXDRMKPVLXZTG-UHFFFAOYSA-N
MW535.10 g/mol
LogP7.01
Rot. Bonds3

About (4-chlorophenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone

(4-chlorophenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone (PubChem CID 110067268) has the molecular formula C32H36ClFN2O2 and a molecular weight of 535.10 g/mol. Its IUPAC name is (4-chlorophenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
PubChem CID110067268
Molecular FormulaC32H36ClFN2O2
Molecular Weight535.10 g/mol
Exact Mass534.24
IUPAC Name(4-chlorophenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1
InChIInChI=1S/C32H36ClFN2O2/c33-28-14-12-26(13-15-28)31(37)36-19-17-32(18-20-36)16-6-5-8-25-7-2-4-11-30(25)38-22-21-35(24-32)23-27-9-1-3-10-29(27)34/h1-4,7,9-15H,5-6,8,16-24H2
InChIKeyAGXDRMKPVLXZTG-UHFFFAOYSA-N
XLogP7.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.10
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-chlorophenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone with MolForge

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Related Compounds

[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone
CID 110067275
2H-benzotriazol-5-yl-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110068971
(2,6-dimethylphenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110067243
[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2-methylphenyl)methanone
CID 110067279
[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone
CID 110067249
[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1,3-thiazol-4-yl)methanone
CID 110068972
[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 110068984
[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(6-methoxy-2-pyridinyl)methanone
CID 110068995
(4-methoxyphenyl)-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110067237
5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine];dihydrochloride
CID 171687638
5-[(2-fluorophenyl)methyl]-1'-[(3-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]
CID 110072165
(4-methylphenyl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110075651

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone (CID 110067268) is (4-chlorophenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1.
What is the InChIKey of (4-chlorophenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?
The InChIKey is AGXDRMKPVLXZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN2O2/c33-28-14-12-26(13-15-28)31(37)36-19-17-32(18-20-36)16-6-5-8-25-7-2-4-11-30(25)38-22-21-35(24-32)23-27-9-1-3-10-29(27)34/h1-4,7,9-15H,5-6,8,16-24H2.
What are the key properties of (4-chlorophenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?
(4-chlorophenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone has a molecular weight of 535.10 g/mol, XLogP of 7.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 110067268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).