N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyl-1,3-oxazole-2-carboxamide

C18H17F2N7O2 — CID 171653066

IUPACN-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyl-1,3-oxazole-2-carboxamide
SMILESCN(CCCCc1nc2c3cc(F)cc(F)c3nc(N)n2n1)C(=O)c1ncco1
InChIInChI=1S/C18H17F2N7O2/c1-26(17(28)16-22-5-7-29-16)6-3-2-4-13-23-15-11-8-10(19)9-12(20)14(11)24-18(21)27(15)25-13/h5,7-9H,2-4,6H2,1H3,(H2,21,24)
InChIKeyDQHZODBMUHNWBB-UHFFFAOYSA-N
MW401.38 g/mol
LogP2.22
Rot. Bonds6

About N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyl-1,3-oxazole-2-carboxamide

N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyl-1,3-oxazole-2-carboxamide (PubChem CID 171653066) has the molecular formula C18H17F2N7O2 and a molecular weight of 401.38 g/mol. Its IUPAC name is N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyl-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyl-1,3-oxazole-2-carboxamide
PubChem CID171653066
Molecular FormulaC18H17F2N7O2
Molecular Weight401.38 g/mol
Exact Mass401.14
IUPAC NameN-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyl-1,3-oxazole-2-carboxamide
SMILESCN(CCCCc1nc2c3cc(F)cc(F)c3nc(N)n2n1)C(=O)c1ncco1
InChIInChI=1S/C18H17F2N7O2/c1-26(17(28)16-22-5-7-29-16)6-3-2-4-13-23-15-11-8-10(19)9-12(20)14(11)24-18(21)27(15)25-13/h5,7-9H,2-4,6H2,1H3,(H2,21,24)
InChIKeyDQHZODBMUHNWBB-UHFFFAOYSA-N
XLogP2.22
TPSA115.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyl-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyl-1,3-oxazole-2-carboxamide (CID 171653066) is N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyl-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyl-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyl-1,3-oxazole-2-carboxamide is CN(CCCCc1nc2c3cc(F)cc(F)c3nc(N)n2n1)C(=O)c1ncco1.
What is the InChIKey of N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyl-1,3-oxazole-2-carboxamide?
The InChIKey is DQHZODBMUHNWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N7O2/c1-26(17(28)16-22-5-7-29-16)6-3-2-4-13-23-15-11-8-10(19)9-12(20)14(11)24-18(21)27(15)25-13/h5,7-9H,2-4,6H2,1H3,(H2,21,24).
What are the key properties of N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyl-1,3-oxazole-2-carboxamide?
N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyl-1,3-oxazole-2-carboxamide has a molecular weight of 401.38 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyl-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 171653066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).