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]-2-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea

C30H34FN7O5 — CID 71666124

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]-2-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(OC)nc4)c(F)c3)c2C1=O
InChIInChI=1S/C30H34FN7O5/c1-5-37-16-30(2,3)43-26-24(27(37)39)25(35-28(36-26)38-14-19-8-9-20(15-38)42-19)17-6-10-22(21(31)12-17)34-29(40)33-18-7-11-23(41-4)32-13-18/h6-7,10-13,19-20H,5,8-9,14-16H2,1-4H3,(H2,33,34,40)
InChIKeyAFBRBTWTGWGUPW-UHFFFAOYSA-N
MW591.64 g/mol
LogP4.33
Rot. Bonds6

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]-2-fluorophenyl]-3-(6-methoxy-3-pyridinyl)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]-2-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea (PubChem CID 71666124) has the molecular formula C30H34FN7O5 and a molecular weight of 591.64 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]-2-fluorophenyl]-3-(6-methoxy-3-pyridinyl)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]-2-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea
PubChem CID71666124
Molecular FormulaC30H34FN7O5
Molecular Weight591.64 g/mol
Exact Mass591.26
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]-2-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(OC)nc4)c(F)c3)c2C1=O
InChIInChI=1S/C30H34FN7O5/c1-5-37-16-30(2,3)43-26-24(27(37)39)25(35-28(36-26)38-14-19-8-9-20(15-38)42-19)17-6-10-22(21(31)12-17)34-29(40)33-18-7-11-23(41-4)32-13-18/h6-7,10-13,19-20H,5,8-9,14-16H2,1-4H3,(H2,33,34,40)
InChIKeyAFBRBTWTGWGUPW-UHFFFAOYSA-N
XLogP4.33
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.64
LogP ≤ 54.33
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]-2-fluorophenyl]-3-(6-methoxy-3-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(6-methoxy-3-pyridinyl)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]-2-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea (CID 71666124) 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]-2-fluorophenyl]-3-(6-methoxy-3-pyridinyl)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]-2-fluorophenyl]-3-(6-methoxy-3-pyridinyl)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]-2-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea is CCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(OC)nc4)c(F)c3)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]-2-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea?
The InChIKey is AFBRBTWTGWGUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O5/c1-5-37-16-30(2,3)43-26-24(27(37)39)25(35-28(36-26)38-14-19-8-9-20(15-38)42-19)17-6-10-22(21(31)12-17)34-29(40)33-18-7-11-23(41-4)32-13-18/h6-7,10-13,19-20H,5,8-9,14-16H2,1-4H3,(H2,33,34,40).
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]-2-fluorophenyl]-3-(6-methoxy-3-pyridinyl)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]-2-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea has a molecular weight of 591.64 g/mol, XLogP of 4.33, 6 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]-2-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea is sourced from PubChem (CID 71666124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).