1-cyclopropyl-3-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea

C26H33FN6O4 — CID 71666126

IUPAC1-cyclopropyl-3-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea
SMILESCCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)NC4CC4)c(F)c3)c2C1=O
InChIInChI=1S/C26H33FN6O4/c1-5-32-14-26(3,4)37-22-20(23(32)34)21(30-24(31-22)33-10-11-36-13-15(33)2)16-6-9-19(18(27)12-16)29-25(35)28-17-7-8-17/h6,9,12,15,17H,5,7-8,10-11,13-14H2,1-4H3,(H2,28,29,35)/t15-/m0/s1
InChIKeyGASNUIWRFKOYPM-HNNXBMFYSA-N
MW512.59 g/mol
LogP3.42
Rot. Bonds5

About 1-cyclopropyl-3-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea

1-cyclopropyl-3-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea (PubChem CID 71666126) has the molecular formula C26H33FN6O4 and a molecular weight of 512.59 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea
PubChem CID71666126
Molecular FormulaC26H33FN6O4
Molecular Weight512.59 g/mol
Exact Mass512.25
IUPAC Name1-cyclopropyl-3-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea
SMILESCCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)NC4CC4)c(F)c3)c2C1=O
InChIInChI=1S/C26H33FN6O4/c1-5-32-14-26(3,4)37-22-20(23(32)34)21(30-24(31-22)33-10-11-36-13-15(33)2)16-6-9-19(18(27)12-16)29-25(35)28-17-7-8-17/h6,9,12,15,17H,5,7-8,10-11,13-14H2,1-4H3,(H2,28,29,35)/t15-/m0/s1
InChIKeyGASNUIWRFKOYPM-HNNXBMFYSA-N
XLogP3.42
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-cyclopropyl-3-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea?
The IUPAC name of 1-cyclopropyl-3-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea (CID 71666126) is 1-cyclopropyl-3-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea is CCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)NC4CC4)c(F)c3)c2C1=O.
What is the InChIKey of 1-cyclopropyl-3-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea?
The InChIKey is GASNUIWRFKOYPM-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H33FN6O4/c1-5-32-14-26(3,4)37-22-20(23(32)34)21(30-24(31-22)33-10-11-36-13-15(33)2)16-6-9-19(18(27)12-16)29-25(35)28-17-7-8-17/h6,9,12,15,17H,5,7-8,10-11,13-14H2,1-4H3,(H2,28,29,35)/t15-/m0/s1.
What are the key properties of 1-cyclopropyl-3-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea?
1-cyclopropyl-3-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea has a molecular weight of 512.59 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea is sourced from PubChem (CID 71666126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).