(8S)-7-[2-[[3-fluoro-5-(4-methylphenyl)-1,2-dihydropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

C22H24FN3O6 — CID 169199366

IUPAC(8S)-7-[2-[[3-fluoro-5-(4-methylphenyl)-1,2-dihydropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCc1ccc(C2=CNC(C(=O)NCC(=O)N3CC4(C[C@H]3C(=O)O)OCCO4)C(F)=C2)cc1
InChIInChI=1S/C22H24FN3O6/c1-13-2-4-14(5-3-13)15-8-16(23)19(24-10-15)20(28)25-11-18(27)26-12-22(31-6-7-32-22)9-17(26)21(29)30/h2-5,8,10,17,19,24H,6-7,9,11-12H2,1H3,(H,25,28)(H,29,30)/t17-,19?/m0/s1
InChIKeyFRHTVPYKWSRRPV-KKFHFHRHSA-N
MW445.45 g/mol
LogP0.71
Rot. Bonds5

About (8S)-7-[2-[[3-fluoro-5-(4-methylphenyl)-1,2-dihydropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-[2-[[3-fluoro-5-(4-methylphenyl)-1,2-dihydropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 169199366) has the molecular formula C22H24FN3O6 and a molecular weight of 445.45 g/mol. Its IUPAC name is (8S)-7-[2-[[3-fluoro-5-(4-methylphenyl)-1,2-dihydropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-[2-[[3-fluoro-5-(4-methylphenyl)-1,2-dihydropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID169199366
Molecular FormulaC22H24FN3O6
Molecular Weight445.45 g/mol
Exact Mass445.16
IUPAC Name(8S)-7-[2-[[3-fluoro-5-(4-methylphenyl)-1,2-dihydropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCc1ccc(C2=CNC(C(=O)NCC(=O)N3CC4(C[C@H]3C(=O)O)OCCO4)C(F)=C2)cc1
InChIInChI=1S/C22H24FN3O6/c1-13-2-4-14(5-3-13)15-8-16(23)19(24-10-15)20(28)25-11-18(27)26-12-22(31-6-7-32-22)9-17(26)21(29)30/h2-5,8,10,17,19,24H,6-7,9,11-12H2,1H3,(H,25,28)(H,29,30)/t17-,19?/m0/s1
InChIKeyFRHTVPYKWSRRPV-KKFHFHRHSA-N
XLogP0.71
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (8S)-7-[2-[[3-fluoro-5-(4-methylphenyl)-1,2-dihydropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-7-[2-[[3-fluoro-5-(4-methylphenyl)-1,2-dihydropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-[2-[[3-fluoro-5-(4-methylphenyl)-1,2-dihydropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 169199366) is (8S)-7-[2-[[3-fluoro-5-(4-methylphenyl)-1,2-dihydropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-[2-[[3-fluoro-5-(4-methylphenyl)-1,2-dihydropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-[2-[[3-fluoro-5-(4-methylphenyl)-1,2-dihydropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is Cc1ccc(C2=CNC(C(=O)NCC(=O)N3CC4(C[C@H]3C(=O)O)OCCO4)C(F)=C2)cc1.
What is the InChIKey of (8S)-7-[2-[[3-fluoro-5-(4-methylphenyl)-1,2-dihydropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is FRHTVPYKWSRRPV-KKFHFHRHSA-N. The full InChI is InChI=1S/C22H24FN3O6/c1-13-2-4-14(5-3-13)15-8-16(23)19(24-10-15)20(28)25-11-18(27)26-12-22(31-6-7-32-22)9-17(26)21(29)30/h2-5,8,10,17,19,24H,6-7,9,11-12H2,1H3,(H,25,28)(H,29,30)/t17-,19?/m0/s1.
What are the key properties of (8S)-7-[2-[[3-fluoro-5-(4-methylphenyl)-1,2-dihydropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-[2-[[3-fluoro-5-(4-methylphenyl)-1,2-dihydropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 445.45 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[2-[[3-fluoro-5-(4-methylphenyl)-1,2-dihydropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 169199366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).