3-benzoyl-9-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-3-azaspiro[5.5]undecane-8,10-dione

C30H27ClFNO4 — CID 155576352

IUPAC3-benzoyl-9-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-3-azaspiro[5.5]undecane-8,10-dione
SMILESCOc1cc(-c2ccc(F)cc2)cc(Cl)c1C1C(=O)CC2(CCN(C(=O)c3ccccc3)CC2)CC1=O
InChIInChI=1S/C30H27ClFNO4/c1-37-26-16-21(19-7-9-22(32)10-8-19)15-23(31)27(26)28-24(34)17-30(18-25(28)35)11-13-33(14-12-30)29(36)20-5-3-2-4-6-20/h2-10,15-16,28H,11-14,17-18H2,1H3
InChIKeyQVLRMBNLCWWUTC-UHFFFAOYSA-N
MW520.00 g/mol
LogP6.09
Rot. Bonds4

About 3-benzoyl-9-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-3-azaspiro[5.5]undecane-8,10-dione

3-benzoyl-9-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 155576352) has the molecular formula C30H27ClFNO4 and a molecular weight of 520.00 g/mol. Its IUPAC name is 3-benzoyl-9-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name3-benzoyl-9-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID155576352
Molecular FormulaC30H27ClFNO4
Molecular Weight520.00 g/mol
Exact Mass519.16
IUPAC Name3-benzoyl-9-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-3-azaspiro[5.5]undecane-8,10-dione
SMILESCOc1cc(-c2ccc(F)cc2)cc(Cl)c1C1C(=O)CC2(CCN(C(=O)c3ccccc3)CC2)CC1=O
InChIInChI=1S/C30H27ClFNO4/c1-37-26-16-21(19-7-9-22(32)10-8-19)15-23(31)27(26)28-24(34)17-30(18-25(28)35)11-13-33(14-12-30)29(36)20-5-3-2-4-6-20/h2-10,15-16,28H,11-14,17-18H2,1H3
InChIKeyQVLRMBNLCWWUTC-UHFFFAOYSA-N
XLogP6.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.00
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 139492759
9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139492716
2-benzoyl-7-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
CID 162502310
7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-[(2E)-2-methoxyiminopropanoyl]-2-azaspiro[3.5]nonane-6,8-dione
CID 162502227
3-[7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-6,8-dioxo-2-azaspiro[3.5]nonan-2-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 162502218
1-(4-chloro-3-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512900
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)benzoyl]-4-phenylpiperidine-4-carboxamide
CID 59527736
7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione
CID 166897627
1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid
CID 68508237
(3-fluorophenyl)-[9-(4-phenylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 3234335
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-9-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 3-benzoyl-9-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-3-azaspiro[5.5]undecane-8,10-dione (CID 155576352) is 3-benzoyl-9-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 3-benzoyl-9-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 3-benzoyl-9-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-3-azaspiro[5.5]undecane-8,10-dione is COc1cc(-c2ccc(F)cc2)cc(Cl)c1C1C(=O)CC2(CCN(C(=O)c3ccccc3)CC2)CC1=O.
What is the InChIKey of 3-benzoyl-9-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is QVLRMBNLCWWUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFNO4/c1-37-26-16-21(19-7-9-22(32)10-8-19)15-23(31)27(26)28-24(34)17-30(18-25(28)35)11-13-33(14-12-30)29(36)20-5-3-2-4-6-20/h2-10,15-16,28H,11-14,17-18H2,1H3.
What are the key properties of 3-benzoyl-9-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
3-benzoyl-9-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 520.00 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-9-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 155576352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).