6'-[5-(4,9-diazadispiro[2.1.25.33]decane-9-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4'-(3,3-difluorocyclobutyl)-1'-methylspiro[cyclopropane-1,3'-quinoxaline]-2'-one

C33H35F2N7O2 — CID 162609236

IUPAC6'-[5-(4,9-diazadispiro[2.1.25.33]decane-9-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4'-(3,3-difluorocyclobutyl)-1'-methylspiro[cyclopropane-1,3'-quinoxaline]-2'-one
SMILESCc1ccc(-n2nc(C(=O)N3CC4(CC4)NC4(CC4)C3)nc2-c2ccc3c(c2)N(C2CC(F)(F)C2)C2(CC2)C(=O)N3C)cc1
InChIInChI=1S/C33H35F2N7O2/c1-20-3-6-22(7-4-20)42-27(36-26(37-42)28(43)40-18-30(9-10-30)38-31(19-40)11-12-31)21-5-8-24-25(15-21)41(23-16-33(34,35)17-23)32(13-14-32)29(44)39(24)2/h3-8,15,23,38H,9-14,16-19H2,1-2H3
InChIKeyNRZFWPWYKSKRKE-UHFFFAOYSA-N
MW599.69 g/mol
LogP4.47
Rot. Bonds4

About 6'-[5-(4,9-diazadispiro[2.1.25.33]decane-9-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4'-(3,3-difluorocyclobutyl)-1'-methylspiro[cyclopropane-1,3'-quinoxaline]-2'-one

6'-[5-(4,9-diazadispiro[2.1.25.33]decane-9-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4'-(3,3-difluorocyclobutyl)-1'-methylspiro[cyclopropane-1,3'-quinoxaline]-2'-one (PubChem CID 162609236) has the molecular formula C33H35F2N7O2 and a molecular weight of 599.69 g/mol. Its IUPAC name is 6'-[5-(4,9-diazadispiro[2.1.25.33]decane-9-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4'-(3,3-difluorocyclobutyl)-1'-methylspiro[cyclopropane-1,3'-quinoxaline]-2'-one.

Molecular Properties

Compound Name6'-[5-(4,9-diazadispiro[2.1.25.33]decane-9-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4'-(3,3-difluorocyclobutyl)-1'-methylspiro[cyclopropane-1,3'-quinoxaline]-2'-one
PubChem CID162609236
Molecular FormulaC33H35F2N7O2
Molecular Weight599.69 g/mol
Exact Mass599.28
IUPAC Name6'-[5-(4,9-diazadispiro[2.1.25.33]decane-9-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4'-(3,3-difluorocyclobutyl)-1'-methylspiro[cyclopropane-1,3'-quinoxaline]-2'-one
SMILESCc1ccc(-n2nc(C(=O)N3CC4(CC4)NC4(CC4)C3)nc2-c2ccc3c(c2)N(C2CC(F)(F)C2)C2(CC2)C(=O)N3C)cc1
InChIInChI=1S/C33H35F2N7O2/c1-20-3-6-22(7-4-20)42-27(36-26(37-42)28(43)40-18-30(9-10-30)38-31(19-40)11-12-31)21-5-8-24-25(15-21)41(23-16-33(34,35)17-23)32(13-14-32)29(44)39(24)2/h3-8,15,23,38H,9-14,16-19H2,1-2H3
InChIKeyNRZFWPWYKSKRKE-UHFFFAOYSA-N
XLogP4.47
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6'-[5-(4,9-diazadispiro[2.1.25.33]decane-9-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4'-(3,3-difluorocyclobutyl)-1'-methylspiro[cyclopropane-1,3'-quinoxaline]-2'-one with MolForge

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Related Compounds

(3S)-4-(3,3-difluorocyclobutyl)-6-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one
CID 146322257
(3R)-6-[5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-4-(oxetan-3-yl)-3H-quinoxalin-2-one
CID 146322259
5-(4-cyclopropyl-1-methyl-2-oxo-3H-quinoxalin-6-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 146322279
[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
CID 17052372
[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 50745756
(3S)-4-cyclopentyl-6-[5-[4-(dimethylamino)-2-methylbutanoyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one
CID 146322285
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone
CID 42692980
[5-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 23110237
[4-(2-methoxyethyl)piperazin-1-yl]-[1-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
CID 42880923
[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 6473283
[1-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 42692766
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 39976399

Frequently Asked Questions

What is the IUPAC name of 6'-[5-(4,9-diazadispiro[2.1.25.33]decane-9-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4'-(3,3-difluorocyclobutyl)-1'-methylspiro[cyclopropane-1,3'-quinoxaline]-2'-one?
The IUPAC name of 6'-[5-(4,9-diazadispiro[2.1.25.33]decane-9-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4'-(3,3-difluorocyclobutyl)-1'-methylspiro[cyclopropane-1,3'-quinoxaline]-2'-one (CID 162609236) is 6'-[5-(4,9-diazadispiro[2.1.25.33]decane-9-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4'-(3,3-difluorocyclobutyl)-1'-methylspiro[cyclopropane-1,3'-quinoxaline]-2'-one.
What is the SMILES notation for 6'-[5-(4,9-diazadispiro[2.1.25.33]decane-9-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4'-(3,3-difluorocyclobutyl)-1'-methylspiro[cyclopropane-1,3'-quinoxaline]-2'-one?
The canonical SMILES for 6'-[5-(4,9-diazadispiro[2.1.25.33]decane-9-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4'-(3,3-difluorocyclobutyl)-1'-methylspiro[cyclopropane-1,3'-quinoxaline]-2'-one is Cc1ccc(-n2nc(C(=O)N3CC4(CC4)NC4(CC4)C3)nc2-c2ccc3c(c2)N(C2CC(F)(F)C2)C2(CC2)C(=O)N3C)cc1.
What is the InChIKey of 6'-[5-(4,9-diazadispiro[2.1.25.33]decane-9-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4'-(3,3-difluorocyclobutyl)-1'-methylspiro[cyclopropane-1,3'-quinoxaline]-2'-one?
The InChIKey is NRZFWPWYKSKRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N7O2/c1-20-3-6-22(7-4-20)42-27(36-26(37-42)28(43)40-18-30(9-10-30)38-31(19-40)11-12-31)21-5-8-24-25(15-21)41(23-16-33(34,35)17-23)32(13-14-32)29(44)39(24)2/h3-8,15,23,38H,9-14,16-19H2,1-2H3.
What are the key properties of 6'-[5-(4,9-diazadispiro[2.1.25.33]decane-9-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4'-(3,3-difluorocyclobutyl)-1'-methylspiro[cyclopropane-1,3'-quinoxaline]-2'-one?
6'-[5-(4,9-diazadispiro[2.1.25.33]decane-9-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4'-(3,3-difluorocyclobutyl)-1'-methylspiro[cyclopropane-1,3'-quinoxaline]-2'-one has a molecular weight of 599.69 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-[5-(4,9-diazadispiro[2.1.25.33]decane-9-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4'-(3,3-difluorocyclobutyl)-1'-methylspiro[cyclopropane-1,3'-quinoxaline]-2'-one is sourced from PubChem (CID 162609236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).