N-(4-fluorophenyl)-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizine-5-carboxamide

C16H13FN4O2 — CID 164617067

IUPACN-(4-fluorophenyl)-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizine-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1c2nc[nH]c(=O)c2c2n1CCC2
InChIInChI=1S/C16H13FN4O2/c17-9-3-5-10(6-4-9)20-16(23)14-13-12(15(22)19-8-18-13)11-2-1-7-21(11)14/h3-6,8H,1-2,7H2,(H,20,23)(H,18,19,22)
InChIKeyRFRXNTMHMXRTFU-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.06
Rot. Bonds2

About N-(4-fluorophenyl)-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizine-5-carboxamide

N-(4-fluorophenyl)-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizine-5-carboxamide (PubChem CID 164617067) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizine-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizine-5-carboxamide
PubChem CID164617067
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC NameN-(4-fluorophenyl)-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizine-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1c2nc[nH]c(=O)c2c2n1CCC2
InChIInChI=1S/C16H13FN4O2/c17-9-3-5-10(6-4-9)20-16(23)14-13-12(15(22)19-8-18-13)11-2-1-7-21(11)14/h3-6,8H,1-2,7H2,(H,20,23)(H,18,19,22)
InChIKeyRFRXNTMHMXRTFU-UHFFFAOYSA-N
XLogP2.06
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizine-5-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizine-5-carboxamide (CID 164617067) is N-(4-fluorophenyl)-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizine-5-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizine-5-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizine-5-carboxamide is O=C(Nc1ccc(F)cc1)c1c2nc[nH]c(=O)c2c2n1CCC2.
What is the InChIKey of N-(4-fluorophenyl)-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizine-5-carboxamide?
The InChIKey is RFRXNTMHMXRTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c17-9-3-5-10(6-4-9)20-16(23)14-13-12(15(22)19-8-18-13)11-2-1-7-21(11)14/h3-6,8H,1-2,7H2,(H,20,23)(H,18,19,22).
What are the key properties of N-(4-fluorophenyl)-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizine-5-carboxamide?
N-(4-fluorophenyl)-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizine-5-carboxamide has a molecular weight of 312.30 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizine-5-carboxamide is sourced from PubChem (CID 164617067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).