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

C29H32FN7O4 — CID 71667306

IUPAC1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylurea
SMILESCCN1CC(C)(C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)Nc4ccncc4)c(F)c3)c2C1=O
InChIInChI=1S/C29H32FN7O4/c1-4-36-16-29(2,3)41-25-23(26(36)38)24(34-27(35-25)37-19-6-7-20(37)15-40-14-19)17-5-8-22(21(30)13-17)33-28(39)32-18-9-11-31-12-10-18/h5,8-13,19-20H,4,6-7,14-16H2,1-3H3,(H2,31,32,33,39)
InChIKeyRXNVUEIGTGJMRZ-UHFFFAOYSA-N
MW561.62 g/mol
LogP4.32
Rot. Bonds5

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

1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylurea (PubChem CID 71667306) has the molecular formula C29H32FN7O4 and a molecular weight of 561.62 g/mol. Its IUPAC name is 1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylurea
PubChem CID71667306
Molecular FormulaC29H32FN7O4
Molecular Weight561.62 g/mol
Exact Mass561.25
IUPAC Name1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylurea
SMILESCCN1CC(C)(C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)Nc4ccncc4)c(F)c3)c2C1=O
InChIInChI=1S/C29H32FN7O4/c1-4-36-16-29(2,3)41-25-23(26(36)38)24(34-27(35-25)37-19-6-7-20(37)15-40-14-19)17-5-8-22(21(30)13-17)33-28(39)32-18-9-11-31-12-10-18/h5,8-13,19-20H,4,6-7,14-16H2,1-3H3,(H2,31,32,33,39)
InChIKeyRXNVUEIGTGJMRZ-UHFFFAOYSA-N
XLogP4.32
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylurea (CID 71667306) is 1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylurea is CCN1CC(C)(C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)Nc4ccncc4)c(F)c3)c2C1=O.
What is the InChIKey of 1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylurea?
The InChIKey is RXNVUEIGTGJMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O4/c1-4-36-16-29(2,3)41-25-23(26(36)38)24(34-27(35-25)37-19-6-7-20(37)15-40-14-19)17-5-8-22(21(30)13-17)33-28(39)32-18-9-11-31-12-10-18/h5,8-13,19-20H,4,6-7,14-16H2,1-3H3,(H2,31,32,33,39).
What are the key properties of 1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylurea?
1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylurea has a molecular weight of 561.62 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 71667306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).