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

C26H33FN6O4 — CID 71665979

IUPAC1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)nc3c2C(=O)N(CC)CC(C)(C)O3)cc1F
InChIInChI=1S/C26H33FN6O4/c1-5-28-25(35)29-19-10-7-15(11-18(19)27)21-20-22(37-26(3,4)14-32(6-2)23(20)34)31-24(30-21)33-12-16-8-9-17(13-33)36-16/h7,10-11,16-17H,5-6,8-9,12-14H2,1-4H3,(H2,28,29,35)
InChIKeyDDCHPIWDIAQBGE-UHFFFAOYSA-N
MW512.59 g/mol
LogP3.42
Rot. Bonds5

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

1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea (PubChem CID 71665979) has the molecular formula C26H33FN6O4 and a molecular weight of 512.59 g/mol. Its IUPAC name is 1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea
PubChem CID71665979
Molecular FormulaC26H33FN6O4
Molecular Weight512.59 g/mol
Exact Mass512.25
IUPAC Name1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)nc3c2C(=O)N(CC)CC(C)(C)O3)cc1F
InChIInChI=1S/C26H33FN6O4/c1-5-28-25(35)29-19-10-7-15(11-18(19)27)21-20-22(37-26(3,4)14-32(6-2)23(20)34)31-24(30-21)33-12-16-8-9-17(13-33)36-16/h7,10-11,16-17H,5-6,8-9,12-14H2,1-4H3,(H2,28,29,35)
InChIKeyDDCHPIWDIAQBGE-UHFFFAOYSA-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-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea (CID 71665979) is 1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea is CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)nc3c2C(=O)N(CC)CC(C)(C)O3)cc1F.
What is the InChIKey of 1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea?
The InChIKey is DDCHPIWDIAQBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O4/c1-5-28-25(35)29-19-10-7-15(11-18(19)27)21-20-22(37-26(3,4)14-32(6-2)23(20)34)31-24(30-21)33-12-16-8-9-17(13-33)36-16/h7,10-11,16-17H,5-6,8-9,12-14H2,1-4H3,(H2,28,29,35).
What are the key properties of 1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea?
1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-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-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]urea is sourced from PubChem (CID 71665979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).