1-cyclopropyl-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

C27H33FN6O4 — CID 71665981

IUPAC1-cyclopropyl-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
SMILESCCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)NC4CC4)c(F)c3)c2C1=O
InChIInChI=1S/C27H33FN6O4/c1-4-33-14-27(2,3)38-23-21(24(33)35)22(31-25(32-23)34-12-17-8-9-18(13-34)37-17)15-5-10-20(19(28)11-15)30-26(36)29-16-6-7-16/h5,10-11,16-18H,4,6-9,12-14H2,1-3H3,(H2,29,30,36)
InChIKeyYLBPHVXQOOCXLU-UHFFFAOYSA-N
MW524.60 g/mol
LogP3.57
Rot. Bonds5

About 1-cyclopropyl-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-cyclopropyl-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 71665981) has the molecular formula C27H33FN6O4 and a molecular weight of 524.60 g/mol. Its IUPAC name is 1-cyclopropyl-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-cyclopropyl-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 CID71665981
Molecular FormulaC27H33FN6O4
Molecular Weight524.60 g/mol
Exact Mass524.25
IUPAC Name1-cyclopropyl-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
SMILESCCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)NC4CC4)c(F)c3)c2C1=O
InChIInChI=1S/C27H33FN6O4/c1-4-33-14-27(2,3)38-23-21(24(33)35)22(31-25(32-23)34-12-17-8-9-18(13-34)37-17)15-5-10-20(19(28)11-15)30-26(36)29-16-6-7-16/h5,10-11,16-18H,4,6-9,12-14H2,1-3H3,(H2,29,30,36)
InChIKeyYLBPHVXQOOCXLU-UHFFFAOYSA-N
XLogP3.57
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 71665981) is 1-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 CCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)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-(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 YLBPHVXQOOCXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O4/c1-4-33-14-27(2,3)38-23-21(24(33)35)22(31-25(32-23)34-12-17-8-9-18(13-34)37-17)15-5-10-20(19(28)11-15)30-26(36)29-16-6-7-16/h5,10-11,16-18H,4,6-9,12-14H2,1-3H3,(H2,29,30,36).
What are the key properties of 1-cyclopropyl-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-cyclopropyl-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 524.60 g/mol, XLogP of 3.57, 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-(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 71665981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).