3-[[8-[[(7S)-4'-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-1,1-dimethylurea

C37H44ClFN8O3 — CID 164853662

IUPAC3-[[8-[[(7S)-4'-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-1,1-dimethylurea
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3C(CNC(=O)N(C)C)CC4)nc3c2CC[C@@]2(C=Cc4c(Cl)cccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C37H44ClFN8O3/c1-24(39)33(48)46-19-18-45(22-26(46)11-16-40)32-28-10-14-36(13-9-27-29(36)6-4-7-30(27)38)20-31(28)42-34(43-32)50-23-37-12-5-17-47(37)25(8-15-37)21-41-35(49)44(2)3/h4,6-7,9,13,25-26H,1,5,8,10-12,14-15,17-23H2,2-3H3,(H,41,49)/t25?,26-,36-,37?/m0/s1
InChIKeyAGOQBGAKPUVWDG-PUZPMEABSA-N
MW703.26 g/mol
LogP4.64
Rot. Bonds8

About 3-[[8-[[(7S)-4'-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-1,1-dimethylurea

3-[[8-[[(7S)-4'-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-1,1-dimethylurea (PubChem CID 164853662) has the molecular formula C37H44ClFN8O3 and a molecular weight of 703.26 g/mol. Its IUPAC name is 3-[[8-[[(7S)-4'-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[8-[[(7S)-4'-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-1,1-dimethylurea
PubChem CID164853662
Molecular FormulaC37H44ClFN8O3
Molecular Weight703.26 g/mol
Exact Mass702.32
IUPAC Name3-[[8-[[(7S)-4'-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-1,1-dimethylurea
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3C(CNC(=O)N(C)C)CC4)nc3c2CC[C@@]2(C=Cc4c(Cl)cccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C37H44ClFN8O3/c1-24(39)33(48)46-19-18-45(22-26(46)11-16-40)32-28-10-14-36(13-9-27-29(36)6-4-7-30(27)38)20-31(28)42-34(43-32)50-23-37-12-5-17-47(37)25(8-15-37)21-41-35(49)44(2)3/h4,6-7,9,13,25-26H,1,5,8,10-12,14-15,17-23H2,2-3H3,(H,41,49)/t25?,26-,36-,37?/m0/s1
InChIKeyAGOQBGAKPUVWDG-PUZPMEABSA-N
XLogP4.64
TPSA117.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.26
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[8-[[(7S)-4'-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-1,1-dimethylurea with MolForge

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Related Compounds

US20240109893, Example 904
CID 167140146
US20250019387, Table 1a.388
CID 168260339
US20250019387, Table 1a.144
CID 168260814
US20250019387, Table 1a.349
CID 168260984
US20250019387, Table 1a.202
CID 168261156
US20250019387, Table 1a.230
CID 168261186
US20250019387, Table 1a.391
CID 168261610
US20250019387, Table 1a.28
CID 168261711
US20250019387, Table 1a.132
CID 168261875
US20250019387, Table 1a.48
CID 168261909
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
CID 169127590
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
CID 169127597

Frequently Asked Questions

What is the IUPAC name of 3-[[8-[[(7S)-4'-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[8-[[(7S)-4'-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-1,1-dimethylurea (CID 164853662) is 3-[[8-[[(7S)-4'-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[8-[[(7S)-4'-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[8-[[(7S)-4'-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-1,1-dimethylurea is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3C(CNC(=O)N(C)C)CC4)nc3c2CC[C@@]2(C=Cc4c(Cl)cccc42)C3)C[C@@H]1CC#N.
What is the InChIKey of 3-[[8-[[(7S)-4'-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-1,1-dimethylurea?
The InChIKey is AGOQBGAKPUVWDG-PUZPMEABSA-N. The full InChI is InChI=1S/C37H44ClFN8O3/c1-24(39)33(48)46-19-18-45(22-26(46)11-16-40)32-28-10-14-36(13-9-27-29(36)6-4-7-30(27)38)20-31(28)42-34(43-32)50-23-37-12-5-17-47(37)25(8-15-37)21-41-35(49)44(2)3/h4,6-7,9,13,25-26H,1,5,8,10-12,14-15,17-23H2,2-3H3,(H,41,49)/t25?,26-,36-,37?/m0/s1.
What are the key properties of 3-[[8-[[(7S)-4'-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-1,1-dimethylurea?
3-[[8-[[(7S)-4'-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-1,1-dimethylurea has a molecular weight of 703.26 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-[[(7S)-4'-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 164853662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).