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-(1,2-oxazol-3-yl)urea

C27H30FN7O5 — CID 71665982

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-(1,2-oxazol-3-yl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccon4)c(F)c3)c2C1=O
InChIInChI=1S/C27H30FN7O5/c1-4-34-14-27(2,3)40-23-21(24(34)36)22(31-25(32-23)35-12-16-6-7-17(13-35)39-16)15-5-8-19(18(28)11-15)29-26(37)30-20-9-10-38-33-20/h5,8-11,16-17H,4,6-7,12-14H2,1-3H3,(H2,29,30,33,37)
InChIKeyYXSGRAWALXSTNP-UHFFFAOYSA-N
MW551.58 g/mol
LogP3.92
Rot. Bonds5

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-(1,2-oxazol-3-yl)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-(1,2-oxazol-3-yl)urea (PubChem CID 71665982) has the molecular formula C27H30FN7O5 and a molecular weight of 551.58 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-(1,2-oxazol-3-yl)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-(1,2-oxazol-3-yl)urea
PubChem CID71665982
Molecular FormulaC27H30FN7O5
Molecular Weight551.58 g/mol
Exact Mass551.23
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-(1,2-oxazol-3-yl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccon4)c(F)c3)c2C1=O
InChIInChI=1S/C27H30FN7O5/c1-4-34-14-27(2,3)40-23-21(24(34)36)22(31-25(32-23)35-12-16-6-7-17(13-35)39-16)15-5-8-19(18(28)11-15)29-26(37)30-20-9-10-38-33-20/h5,8-11,16-17H,4,6-7,12-14H2,1-3H3,(H2,29,30,33,37)
InChIKeyYXSGRAWALXSTNP-UHFFFAOYSA-N
XLogP3.92
TPSA134.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.58
LogP ≤ 53.92
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-(1,2-oxazol-3-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(1,2-oxazol-3-yl)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-(1,2-oxazol-3-yl)urea (CID 71665982) 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-(1,2-oxazol-3-yl)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-(1,2-oxazol-3-yl)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-(1,2-oxazol-3-yl)urea is CCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccon4)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-(1,2-oxazol-3-yl)urea?
The InChIKey is YXSGRAWALXSTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O5/c1-4-34-14-27(2,3)40-23-21(24(34)36)22(31-25(32-23)35-12-16-6-7-17(13-35)39-16)15-5-8-19(18(28)11-15)29-26(37)30-20-9-10-38-33-20/h5,8-11,16-17H,4,6-7,12-14H2,1-3H3,(H2,29,30,33,37).
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-(1,2-oxazol-3-yl)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-(1,2-oxazol-3-yl)urea has a molecular weight of 551.58 g/mol, XLogP of 3.92, 5 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-(1,2-oxazol-3-yl)urea is sourced from PubChem (CID 71665982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).