1-[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]-3-(1,2-oxazol-3-yl)urea

C26H30FN7O5 — CID 71666127

IUPAC1-[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]-3-(1,2-oxazol-3-yl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccon4)c(F)c3)c2C1=O
InChIInChI=1S/C26H30FN7O5/c1-5-33-14-26(3,4)39-22-20(23(33)35)21(30-24(31-22)34-9-11-37-13-15(34)2)16-6-7-18(17(27)12-16)28-25(36)29-19-8-10-38-32-19/h6-8,10,12,15H,5,9,11,13-14H2,1-4H3,(H2,28,29,32,36)/t15-/m0/s1
InChIKeyPHYRXMWTUDHGCP-HNNXBMFYSA-N
MW539.57 g/mol
LogP3.77
Rot. Bonds5

About 1-[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]-3-(1,2-oxazol-3-yl)urea

1-[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]-3-(1,2-oxazol-3-yl)urea (PubChem CID 71666127) has the molecular formula C26H30FN7O5 and a molecular weight of 539.57 g/mol. Its IUPAC name is 1-[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]-3-(1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[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]-3-(1,2-oxazol-3-yl)urea
PubChem CID71666127
Molecular FormulaC26H30FN7O5
Molecular Weight539.57 g/mol
Exact Mass539.23
IUPAC Name1-[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]-3-(1,2-oxazol-3-yl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccon4)c(F)c3)c2C1=O
InChIInChI=1S/C26H30FN7O5/c1-5-33-14-26(3,4)39-22-20(23(33)35)21(30-24(31-22)34-9-11-37-13-15(34)2)16-6-7-18(17(27)12-16)28-25(36)29-19-8-10-38-32-19/h6-8,10,12,15H,5,9,11,13-14H2,1-4H3,(H2,28,29,32,36)/t15-/m0/s1
InChIKeyPHYRXMWTUDHGCP-HNNXBMFYSA-N
XLogP3.77
TPSA134.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[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]-3-(1,2-oxazol-3-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]-3-(1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[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]-3-(1,2-oxazol-3-yl)urea (CID 71666127) is 1-[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]-3-(1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[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]-3-(1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[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]-3-(1,2-oxazol-3-yl)urea is CCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccon4)c(F)c3)c2C1=O.
What is the InChIKey of 1-[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]-3-(1,2-oxazol-3-yl)urea?
The InChIKey is PHYRXMWTUDHGCP-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H30FN7O5/c1-5-33-14-26(3,4)39-22-20(23(33)35)21(30-24(31-22)34-9-11-37-13-15(34)2)16-6-7-18(17(27)12-16)28-25(36)29-19-8-10-38-32-19/h6-8,10,12,15H,5,9,11,13-14H2,1-4H3,(H2,28,29,32,36)/t15-/m0/s1.
What are the key properties of 1-[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]-3-(1,2-oxazol-3-yl)urea?
1-[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]-3-(1,2-oxazol-3-yl)urea has a molecular weight of 539.57 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-3-(1,2-oxazol-3-yl)urea is sourced from PubChem (CID 71666127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).