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-pyrrolidin-1-yl-3-pyridinyl)urea

C33H39FN8O4 — CID 71667010

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-pyrrolidin-1-yl-3-pyridinyl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCCC5)nc4)c(F)c3)c2C1=O
InChIInChI=1S/C33H39FN8O4/c1-4-40-19-33(2,3)46-29-27(30(40)43)28(38-31(39-29)42-17-22-9-10-23(18-42)45-22)20-7-11-25(24(34)15-20)37-32(44)36-21-8-12-26(35-16-21)41-13-5-6-14-41/h7-8,11-12,15-16,22-23H,4-6,9-10,13-14,17-19H2,1-3H3,(H2,36,37,44)
InChIKeyWRJVAEWSFWCBSA-UHFFFAOYSA-N
MW630.73 g/mol
LogP4.92
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-pyrrolidin-1-yl-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-pyrrolidin-1-yl-3-pyridinyl)urea (PubChem CID 71667010) has the molecular formula C33H39FN8O4 and a molecular weight of 630.73 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-pyrrolidin-1-yl-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-pyrrolidin-1-yl-3-pyridinyl)urea
PubChem CID71667010
Molecular FormulaC33H39FN8O4
Molecular Weight630.73 g/mol
Exact Mass630.31
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-pyrrolidin-1-yl-3-pyridinyl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCCC5)nc4)c(F)c3)c2C1=O
InChIInChI=1S/C33H39FN8O4/c1-4-40-19-33(2,3)46-29-27(30(40)43)28(38-31(39-29)42-17-22-9-10-23(18-42)45-22)20-7-11-25(24(34)15-20)37-32(44)36-21-8-12-26(35-16-21)41-13-5-6-14-41/h7-8,11-12,15-16,22-23H,4-6,9-10,13-14,17-19H2,1-3H3,(H2,36,37,44)
InChIKeyWRJVAEWSFWCBSA-UHFFFAOYSA-N
XLogP4.92
TPSA125.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.73
LogP ≤ 54.92
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-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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-pyrrolidin-1-yl-3-pyridinyl)urea (CID 71667010) 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-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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-pyrrolidin-1-yl-3-pyridinyl)urea is CCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCCC5)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-pyrrolidin-1-yl-3-pyridinyl)urea?
The InChIKey is WRJVAEWSFWCBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN8O4/c1-4-40-19-33(2,3)46-29-27(30(40)43)28(38-31(39-29)42-17-22-9-10-23(18-42)45-22)20-7-11-25(24(34)15-20)37-32(44)36-21-8-12-26(35-16-21)41-13-5-6-14-41/h7-8,11-12,15-16,22-23H,4-6,9-10,13-14,17-19H2,1-3H3,(H2,36,37,44).
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-pyrrolidin-1-yl-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-pyrrolidin-1-yl-3-pyridinyl)urea has a molecular weight of 630.73 g/mol, XLogP of 4.92, 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-pyrrolidin-1-yl-3-pyridinyl)urea is sourced from PubChem (CID 71667010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).