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-(2-methyl-4-pyridinyl)urea

C30H34FN7O4 — CID 71667451

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-(2-methyl-4-pyridinyl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)Nc4ccnc(C)c4)c(F)c3)c2C1=O
InChIInChI=1S/C30H34FN7O4/c1-5-37-16-30(3,4)42-26-24(27(37)39)25(35-28(36-26)38-20-7-8-21(38)15-41-14-20)18-6-9-23(22(31)13-18)34-29(40)33-19-10-11-32-17(2)12-19/h6,9-13,20-21H,5,7-8,14-16H2,1-4H3,(H2,32,33,34,40)
InChIKeyAZEMZOYCQHBNFR-UHFFFAOYSA-N
MW575.65 g/mol
LogP4.63
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-(2-methyl-4-pyridinyl)urea

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-(2-methyl-4-pyridinyl)urea (PubChem CID 71667451) has the molecular formula C30H34FN7O4 and a molecular weight of 575.65 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-(2-methyl-4-pyridinyl)urea.

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-(2-methyl-4-pyridinyl)urea
PubChem CID71667451
Molecular FormulaC30H34FN7O4
Molecular Weight575.65 g/mol
Exact Mass575.27
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-(2-methyl-4-pyridinyl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)Nc4ccnc(C)c4)c(F)c3)c2C1=O
InChIInChI=1S/C30H34FN7O4/c1-5-37-16-30(3,4)42-26-24(27(37)39)25(35-28(36-26)38-20-7-8-21(38)15-41-14-20)18-6-9-23(22(31)13-18)34-29(40)33-19-10-11-32-17(2)12-19/h6,9-13,20-21H,5,7-8,14-16H2,1-4H3,(H2,32,33,34,40)
InChIKeyAZEMZOYCQHBNFR-UHFFFAOYSA-N
XLogP4.63
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.65
LogP ≤ 54.63
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-(2-methyl-4-pyridinyl)urea 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-(2-methyl-4-pyridinyl)urea?
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-(2-methyl-4-pyridinyl)urea (CID 71667451) 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-(2-methyl-4-pyridinyl)urea.
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-(2-methyl-4-pyridinyl)urea?
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-(2-methyl-4-pyridinyl)urea is CCN1CC(C)(C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)Nc4ccnc(C)c4)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-(2-methyl-4-pyridinyl)urea?
The InChIKey is AZEMZOYCQHBNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O4/c1-5-37-16-30(3,4)42-26-24(27(37)39)25(35-28(36-26)38-20-7-8-21(38)15-41-14-20)18-6-9-23(22(31)13-18)34-29(40)33-19-10-11-32-17(2)12-19/h6,9-13,20-21H,5,7-8,14-16H2,1-4H3,(H2,32,33,34,40).
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-(2-methyl-4-pyridinyl)urea?
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-(2-methyl-4-pyridinyl)urea has a molecular weight of 575.65 g/mol, XLogP of 4.63, 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-(2-methyl-4-pyridinyl)urea is sourced from PubChem (CID 71667451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).