7-[2-[[5-(4-fluorophenyl)-2-methylphenyl]methyl-formylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

C24H25FN2O6 — CID 170963332

IUPAC7-[2-[[5-(4-fluorophenyl)-2-methylphenyl]methyl-formylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCc1ccc(-c2ccc(F)cc2)cc1CN(C=O)CC(=O)N1CC2(CC1C(=O)O)OCCO2
InChIInChI=1S/C24H25FN2O6/c1-16-2-3-18(17-4-6-20(25)7-5-17)10-19(16)12-26(15-28)13-22(29)27-14-24(32-8-9-33-24)11-21(27)23(30)31/h2-7,10,15,21H,8-9,11-14H2,1H3,(H,30,31)
InChIKeyOGTLNULZECTTDU-UHFFFAOYSA-N
MW456.47 g/mol
LogP2.19
Rot. Bonds7

About 7-[2-[[5-(4-fluorophenyl)-2-methylphenyl]methyl-formylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

7-[2-[[5-(4-fluorophenyl)-2-methylphenyl]methyl-formylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 170963332) has the molecular formula C24H25FN2O6 and a molecular weight of 456.47 g/mol. Its IUPAC name is 7-[2-[[5-(4-fluorophenyl)-2-methylphenyl]methyl-formylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name7-[2-[[5-(4-fluorophenyl)-2-methylphenyl]methyl-formylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID170963332
Molecular FormulaC24H25FN2O6
Molecular Weight456.47 g/mol
Exact Mass456.17
IUPAC Name7-[2-[[5-(4-fluorophenyl)-2-methylphenyl]methyl-formylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCc1ccc(-c2ccc(F)cc2)cc1CN(C=O)CC(=O)N1CC2(CC1C(=O)O)OCCO2
InChIInChI=1S/C24H25FN2O6/c1-16-2-3-18(17-4-6-20(25)7-5-17)10-19(16)12-26(15-28)13-22(29)27-14-24(32-8-9-33-24)11-21(27)23(30)31/h2-7,10,15,21H,8-9,11-14H2,1H3,(H,30,31)
InChIKeyOGTLNULZECTTDU-UHFFFAOYSA-N
XLogP2.19
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(4-phenylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169198771
(8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 163225779
(8S)-7-[2-(4-tert-butylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 166317397
7-[2-(methylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169199152
2-[4-(4-fluorophenyl)phenyl]-1-[8-[(4-methylthiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 170297864
(8S)-7-[2-(methoxycarbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 59610759
methyl (8S)-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 169198150
(8S)-7-(2-methyl-3-sulfanylpropanoyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 12821192
(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169198633
(8S)-7-[(2S)-3-carboxy-2-methylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 22818935
(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 169198102
N-(3a,7a-dihydro-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7-[2-[6-(4-fluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170963019

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[5-(4-fluorophenyl)-2-methylphenyl]methyl-formylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of 7-[2-[[5-(4-fluorophenyl)-2-methylphenyl]methyl-formylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 170963332) is 7-[2-[[5-(4-fluorophenyl)-2-methylphenyl]methyl-formylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for 7-[2-[[5-(4-fluorophenyl)-2-methylphenyl]methyl-formylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for 7-[2-[[5-(4-fluorophenyl)-2-methylphenyl]methyl-formylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is Cc1ccc(-c2ccc(F)cc2)cc1CN(C=O)CC(=O)N1CC2(CC1C(=O)O)OCCO2.
What is the InChIKey of 7-[2-[[5-(4-fluorophenyl)-2-methylphenyl]methyl-formylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is OGTLNULZECTTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O6/c1-16-2-3-18(17-4-6-20(25)7-5-17)10-19(16)12-26(15-28)13-22(29)27-14-24(32-8-9-33-24)11-21(27)23(30)31/h2-7,10,15,21H,8-9,11-14H2,1H3,(H,30,31).
What are the key properties of 7-[2-[[5-(4-fluorophenyl)-2-methylphenyl]methyl-formylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
7-[2-[[5-(4-fluorophenyl)-2-methylphenyl]methyl-formylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 456.47 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[5-(4-fluorophenyl)-2-methylphenyl]methyl-formylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 170963332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).