(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone

C20H19F2N5O — CID 146093015

IUPAC(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCC3(CC2)CC3(F)F)nnn1-c1ccc2ncccc2c1
InChIInChI=1S/C20H19F2N5O/c1-13-17(18(28)26-9-6-19(7-10-26)12-20(19,21)22)24-25-27(13)15-4-5-16-14(11-15)3-2-8-23-16/h2-5,8,11H,6-7,9-10,12H2,1H3
InChIKeyPKEHZWJOGNKJKE-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.39
Rot. Bonds2

About (2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone

(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone (PubChem CID 146093015) has the molecular formula C20H19F2N5O and a molecular weight of 383.40 g/mol. Its IUPAC name is (2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone.

Molecular Properties

Compound Name(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone
PubChem CID146093015
Molecular FormulaC20H19F2N5O
Molecular Weight383.40 g/mol
Exact Mass383.16
IUPAC Name(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCC3(CC2)CC3(F)F)nnn1-c1ccc2ncccc2c1
InChIInChI=1S/C20H19F2N5O/c1-13-17(18(28)26-9-6-19(7-10-26)12-20(19,21)22)24-25-27(13)15-4-5-16-14(11-15)3-2-8-23-16/h2-5,8,11H,6-7,9-10,12H2,1H3
InChIKeyPKEHZWJOGNKJKE-UHFFFAOYSA-N
XLogP3.39
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone?
The IUPAC name of (2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone (CID 146093015) is (2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone.
What is the SMILES notation for (2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone?
The canonical SMILES for (2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone is Cc1c(C(=O)N2CCC3(CC2)CC3(F)F)nnn1-c1ccc2ncccc2c1.
What is the InChIKey of (2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone?
The InChIKey is PKEHZWJOGNKJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O/c1-13-17(18(28)26-9-6-19(7-10-26)12-20(19,21)22)24-25-27(13)15-4-5-16-14(11-15)3-2-8-23-16/h2-5,8,11H,6-7,9-10,12H2,1H3.
What are the key properties of (2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone?
(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone has a molecular weight of 383.40 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone is sourced from PubChem (CID 146093015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).