7-fluoro-8-isocyano-2-methyl-4-(4-methylpiperazin-1-yl)-[1,3]oxazolo[4,5-c]quinoline

C17H16FN5O — CID 58476071

IUPAC7-fluoro-8-isocyano-2-methyl-4-(4-methylpiperazin-1-yl)-[1,3]oxazolo[4,5-c]quinoline
SMILES[C-]#[N+]c1cc2c(cc1F)nc(N1CCN(C)CC1)c1nc(C)oc12
InChIInChI=1S/C17H16FN5O/c1-10-20-15-16(24-10)11-8-14(19-2)12(18)9-13(11)21-17(15)23-6-4-22(3)5-7-23/h8-9H,4-7H2,1,3H3
InChIKeyTYZRQFQKMRHHOJ-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.13
Rot. Bonds1

About 7-fluoro-8-isocyano-2-methyl-4-(4-methylpiperazin-1-yl)-[1,3]oxazolo[4,5-c]quinoline

7-fluoro-8-isocyano-2-methyl-4-(4-methylpiperazin-1-yl)-[1,3]oxazolo[4,5-c]quinoline (PubChem CID 58476071) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is 7-fluoro-8-isocyano-2-methyl-4-(4-methylpiperazin-1-yl)-[1,3]oxazolo[4,5-c]quinoline.

Molecular Properties

Compound Name7-fluoro-8-isocyano-2-methyl-4-(4-methylpiperazin-1-yl)-[1,3]oxazolo[4,5-c]quinoline
PubChem CID58476071
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Name7-fluoro-8-isocyano-2-methyl-4-(4-methylpiperazin-1-yl)-[1,3]oxazolo[4,5-c]quinoline
SMILES[C-]#[N+]c1cc2c(cc1F)nc(N1CCN(C)CC1)c1nc(C)oc12
InChIInChI=1S/C17H16FN5O/c1-10-20-15-16(24-10)11-8-14(19-2)12(18)9-13(11)21-17(15)23-6-4-22(3)5-7-23/h8-9H,4-7H2,1,3H3
InChIKeyTYZRQFQKMRHHOJ-UHFFFAOYSA-N
XLogP3.13
TPSA49.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-isocyano-2-methyl-4-(4-methylpiperazin-1-yl)-[1,3]oxazolo[4,5-c]quinoline?
The IUPAC name of 7-fluoro-8-isocyano-2-methyl-4-(4-methylpiperazin-1-yl)-[1,3]oxazolo[4,5-c]quinoline (CID 58476071) is 7-fluoro-8-isocyano-2-methyl-4-(4-methylpiperazin-1-yl)-[1,3]oxazolo[4,5-c]quinoline.
What is the SMILES notation for 7-fluoro-8-isocyano-2-methyl-4-(4-methylpiperazin-1-yl)-[1,3]oxazolo[4,5-c]quinoline?
The canonical SMILES for 7-fluoro-8-isocyano-2-methyl-4-(4-methylpiperazin-1-yl)-[1,3]oxazolo[4,5-c]quinoline is [C-]#[N+]c1cc2c(cc1F)nc(N1CCN(C)CC1)c1nc(C)oc12.
What is the InChIKey of 7-fluoro-8-isocyano-2-methyl-4-(4-methylpiperazin-1-yl)-[1,3]oxazolo[4,5-c]quinoline?
The InChIKey is TYZRQFQKMRHHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O/c1-10-20-15-16(24-10)11-8-14(19-2)12(18)9-13(11)21-17(15)23-6-4-22(3)5-7-23/h8-9H,4-7H2,1,3H3.
What are the key properties of 7-fluoro-8-isocyano-2-methyl-4-(4-methylpiperazin-1-yl)-[1,3]oxazolo[4,5-c]quinoline?
7-fluoro-8-isocyano-2-methyl-4-(4-methylpiperazin-1-yl)-[1,3]oxazolo[4,5-c]quinoline has a molecular weight of 325.35 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8-isocyano-2-methyl-4-(4-methylpiperazin-1-yl)-[1,3]oxazolo[4,5-c]quinoline is sourced from PubChem (CID 58476071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).