1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-methylurea

C25H31FN6O4 — CID 71666734

IUPAC1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-methylurea
SMILESCCN1CC(C)(C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)NC)c(F)c3)c2C1=O
InChIInChI=1S/C25H31FN6O4/c1-5-31-13-25(2,3)36-21-19(22(31)33)20(14-6-9-18(17(26)10-14)28-24(34)27-4)29-23(30-21)32-15-7-8-16(32)12-35-11-15/h6,9-10,15-16H,5,7-8,11-13H2,1-4H3,(H2,27,28,34)
InChIKeyTZFYFNJSVQNUME-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.03
Rot. Bonds4

About 1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-methylurea

1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-methylurea (PubChem CID 71666734) has the molecular formula C25H31FN6O4 and a molecular weight of 498.56 g/mol. Its IUPAC name is 1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-methylurea
PubChem CID71666734
Molecular FormulaC25H31FN6O4
Molecular Weight498.56 g/mol
Exact Mass498.24
IUPAC Name1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-methylurea
SMILESCCN1CC(C)(C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)NC)c(F)c3)c2C1=O
InChIInChI=1S/C25H31FN6O4/c1-5-31-13-25(2,3)36-21-19(22(31)33)20(14-6-9-18(17(26)10-14)28-24(34)27-4)29-23(30-21)32-15-7-8-16(32)12-35-11-15/h6,9-10,15-16H,5,7-8,11-13H2,1-4H3,(H2,27,28,34)
InChIKeyTZFYFNJSVQNUME-UHFFFAOYSA-N
XLogP3.03
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-methylurea?
The IUPAC name of 1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-methylurea (CID 71666734) is 1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-methylurea?
The canonical SMILES for 1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-methylurea is CCN1CC(C)(C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)NC)c(F)c3)c2C1=O.
What is the InChIKey of 1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-methylurea?
The InChIKey is TZFYFNJSVQNUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O4/c1-5-31-13-25(2,3)36-21-19(22(31)33)20(14-6-9-18(17(26)10-14)28-24(34)27-4)29-23(30-21)32-15-7-8-16(32)12-35-11-15/h6,9-10,15-16H,5,7-8,11-13H2,1-4H3,(H2,27,28,34).
What are the key properties of 1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-methylurea?
1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-methylurea has a molecular weight of 498.56 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-methylurea is sourced from PubChem (CID 71666734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).