(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) carbamate

C14H11FN4O4 — CID 175985133

IUPAC(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) carbamate
SMILESNC(=O)ON(C(=O)c1ccc(F)nc1)c1cccc(C(N)=O)c1
InChIInChI=1S/C14H11FN4O4/c15-11-5-4-9(7-18-11)13(21)19(23-14(17)22)10-3-1-2-8(6-10)12(16)20/h1-7H,(H2,16,20)(H2,17,22)
InChIKeyMUBFIRRNKRMAMU-UHFFFAOYSA-N
MW318.26 g/mol
LogP0.98
Rot. Bonds3

About (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) carbamate

(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) carbamate (PubChem CID 175985133) has the molecular formula C14H11FN4O4 and a molecular weight of 318.26 g/mol. Its IUPAC name is (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) carbamate.

Molecular Properties

Compound Name(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) carbamate
PubChem CID175985133
Molecular FormulaC14H11FN4O4
Molecular Weight318.26 g/mol
Exact Mass318.08
IUPAC Name(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) carbamate
SMILESNC(=O)ON(C(=O)c1ccc(F)nc1)c1cccc(C(N)=O)c1
InChIInChI=1S/C14H11FN4O4/c15-11-5-4-9(7-18-11)13(21)19(23-14(17)22)10-3-1-2-8(6-10)12(16)20/h1-7H,(H2,16,20)(H2,17,22)
InChIKeyMUBFIRRNKRMAMU-UHFFFAOYSA-N
XLogP0.98
TPSA128.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) carbamate?
The IUPAC name of (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) carbamate (CID 175985133) is (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) carbamate.
What is the SMILES notation for (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) carbamate?
The canonical SMILES for (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) carbamate is NC(=O)ON(C(=O)c1ccc(F)nc1)c1cccc(C(N)=O)c1.
What is the InChIKey of (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) carbamate?
The InChIKey is MUBFIRRNKRMAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O4/c15-11-5-4-9(7-18-11)13(21)19(23-14(17)22)10-3-1-2-8(6-10)12(16)20/h1-7H,(H2,16,20)(H2,17,22).
What are the key properties of (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) carbamate?
(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) carbamate has a molecular weight of 318.26 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) carbamate is sourced from PubChem (CID 175985133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).