1-[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]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

C28H33N7O5 — CID 71665980

IUPAC1-[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]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4cc(C)on4)cc3)c2C1=O
InChIInChI=1S/C28H33N7O5/c1-5-34-15-28(3,4)39-24-22(25(34)36)23(31-26(32-24)35-13-19-10-11-20(14-35)38-19)17-6-8-18(9-7-17)29-27(37)30-21-12-16(2)40-33-21/h6-9,12,19-20H,5,10-11,13-15H2,1-4H3,(H2,29,30,33,37)
InChIKeyIJLUWWMQGGDVEP-UHFFFAOYSA-N
MW547.62 g/mol
LogP4.08
Rot. Bonds5

About 1-[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]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

1-[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]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 71665980) has the molecular formula C28H33N7O5 and a molecular weight of 547.62 g/mol. Its IUPAC name is 1-[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]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[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]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
PubChem CID71665980
Molecular FormulaC28H33N7O5
Molecular Weight547.62 g/mol
Exact Mass547.25
IUPAC Name1-[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]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4cc(C)on4)cc3)c2C1=O
InChIInChI=1S/C28H33N7O5/c1-5-34-15-28(3,4)39-24-22(25(34)36)23(31-26(32-24)35-13-19-10-11-20(14-35)38-19)17-6-8-18(9-7-17)29-27(37)30-21-12-16(2)40-33-21/h6-9,12,19-20H,5,10-11,13-15H2,1-4H3,(H2,29,30,33,37)
InChIKeyIJLUWWMQGGDVEP-UHFFFAOYSA-N
XLogP4.08
TPSA134.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[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]phenyl]-3-(5-methyl-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[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]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 71665980) is 1-[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]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[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]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[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]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is CCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4cc(C)on4)cc3)c2C1=O.
What is the InChIKey of 1-[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]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The InChIKey is IJLUWWMQGGDVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O5/c1-5-34-15-28(3,4)39-24-22(25(34)36)23(31-26(32-24)35-13-19-10-11-20(14-35)38-19)17-6-8-18(9-7-17)29-27(37)30-21-12-16(2)40-33-21/h6-9,12,19-20H,5,10-11,13-15H2,1-4H3,(H2,29,30,33,37).
What are the key properties of 1-[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]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
1-[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]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 547.62 g/mol, XLogP of 4.08, 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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 71665980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).