1-[4-[6-[[2-[[(2S)-1-ethenylpyrrolidin-2-yl]methyl]phenyl]methyl]-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-ethylurea

C38H46FN7O4 — CID 151272271

IUPAC1-[4-[6-[[2-[[(2S)-1-ethenylpyrrolidin-2-yl]methyl]phenyl]methyl]-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-ethylurea
SMILESC=CN1CCC[C@H]1Cc1ccccc1CN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)NCC)c(F)c3)c2C1=O
InChIInChI=1S/C38H46FN7O4/c1-5-40-37(48)41-31-16-13-25(19-30(31)39)33-32-34(43-36(42-33)45-21-28-14-15-29(22-45)49-28)50-38(3,4)23-46(35(32)47)20-26-11-8-7-10-24(26)18-27-12-9-17-44(27)6-2/h6-8,10-11,13,16,19,27-29H,2,5,9,12,14-15,17-18,20-23H2,1,3-4H3,(H2,40,41,48)/t27-,28?,29?/m0/s1
InChIKeyNWPVTXRCNJEZQP-VSPYUBNUSA-N
MW683.83 g/mol
LogP5.76
Rot. Bonds9

About 1-[4-[6-[[2-[[(2S)-1-ethenylpyrrolidin-2-yl]methyl]phenyl]methyl]-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-ethylurea

1-[4-[6-[[2-[[(2S)-1-ethenylpyrrolidin-2-yl]methyl]phenyl]methyl]-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-ethylurea (PubChem CID 151272271) has the molecular formula C38H46FN7O4 and a molecular weight of 683.83 g/mol. Its IUPAC name is 1-[4-[6-[[2-[[(2S)-1-ethenylpyrrolidin-2-yl]methyl]phenyl]methyl]-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-ethylurea.

Molecular Properties

Compound Name1-[4-[6-[[2-[[(2S)-1-ethenylpyrrolidin-2-yl]methyl]phenyl]methyl]-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-ethylurea
PubChem CID151272271
Molecular FormulaC38H46FN7O4
Molecular Weight683.83 g/mol
Exact Mass683.36
IUPAC Name1-[4-[6-[[2-[[(2S)-1-ethenylpyrrolidin-2-yl]methyl]phenyl]methyl]-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-ethylurea
SMILESC=CN1CCC[C@H]1Cc1ccccc1CN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)NCC)c(F)c3)c2C1=O
InChIInChI=1S/C38H46FN7O4/c1-5-40-37(48)41-31-16-13-25(19-30(31)39)33-32-34(43-36(42-33)45-21-28-14-15-29(22-45)49-28)50-38(3,4)23-46(35(32)47)20-26-11-8-7-10-24(26)18-27-12-9-17-44(27)6-2/h6-8,10-11,13,16,19,27-29H,2,5,9,12,14-15,17-18,20-23H2,1,3-4H3,(H2,40,41,48)/t27-,28?,29?/m0/s1
InChIKeyNWPVTXRCNJEZQP-VSPYUBNUSA-N
XLogP5.76
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.83
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[6-[[2-[[(2S)-1-ethenylpyrrolidin-2-yl]methyl]phenyl]methyl]-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-ethylurea 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-[[2-[[(2S)-1-ethenylpyrrolidin-2-yl]methyl]phenyl]methyl]-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-ethylurea?
The IUPAC name of 1-[4-[6-[[2-[[(2S)-1-ethenylpyrrolidin-2-yl]methyl]phenyl]methyl]-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-ethylurea (CID 151272271) is 1-[4-[6-[[2-[[(2S)-1-ethenylpyrrolidin-2-yl]methyl]phenyl]methyl]-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-ethylurea.
What is the SMILES notation for 1-[4-[6-[[2-[[(2S)-1-ethenylpyrrolidin-2-yl]methyl]phenyl]methyl]-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-ethylurea?
The canonical SMILES for 1-[4-[6-[[2-[[(2S)-1-ethenylpyrrolidin-2-yl]methyl]phenyl]methyl]-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-ethylurea is C=CN1CCC[C@H]1Cc1ccccc1CN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)NCC)c(F)c3)c2C1=O.
What is the InChIKey of 1-[4-[6-[[2-[[(2S)-1-ethenylpyrrolidin-2-yl]methyl]phenyl]methyl]-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-ethylurea?
The InChIKey is NWPVTXRCNJEZQP-VSPYUBNUSA-N. The full InChI is InChI=1S/C38H46FN7O4/c1-5-40-37(48)41-31-16-13-25(19-30(31)39)33-32-34(43-36(42-33)45-21-28-14-15-29(22-45)49-28)50-38(3,4)23-46(35(32)47)20-26-11-8-7-10-24(26)18-27-12-9-17-44(27)6-2/h6-8,10-11,13,16,19,27-29H,2,5,9,12,14-15,17-18,20-23H2,1,3-4H3,(H2,40,41,48)/t27-,28?,29?/m0/s1.
What are the key properties of 1-[4-[6-[[2-[[(2S)-1-ethenylpyrrolidin-2-yl]methyl]phenyl]methyl]-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-ethylurea?
1-[4-[6-[[2-[[(2S)-1-ethenylpyrrolidin-2-yl]methyl]phenyl]methyl]-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-ethylurea has a molecular weight of 683.83 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[2-[[(2S)-1-ethenylpyrrolidin-2-yl]methyl]phenyl]methyl]-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-ethylurea is sourced from PubChem (CID 151272271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).