2-[(2S)-4-[(7R)-4'-chloro-3'-methyl-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C36H40ClFN6O2 — CID 164853607

IUPAC2-[(2S)-4-[(7R)-4'-chloro-3'-methyl-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CC3(CC3)C4)nc3c2CC[C@]2(C=C(C)c4c(Cl)cccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C36H40ClFN6O2/c1-23-17-35(27-5-3-6-28(37)30(23)27)10-7-26-29(18-35)40-33(46-22-36-9-4-14-43(36)21-34(20-36)11-12-34)41-31(26)42-15-16-44(32(45)24(2)38)25(19-42)8-13-39/h3,5-6,17,25H,2,4,7-12,14-16,18-22H2,1H3/t25-,35-,36?/m0/s1
InChIKeyGUVVZCWYZXVYGC-IJMZLGMVSA-N
MW643.21 g/mol
LogP5.78
Rot. Bonds6

About 2-[(2S)-4-[(7R)-4'-chloro-3'-methyl-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[(7R)-4'-chloro-3'-methyl-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 164853607) has the molecular formula C36H40ClFN6O2 and a molecular weight of 643.21 g/mol. Its IUPAC name is 2-[(2S)-4-[(7R)-4'-chloro-3'-methyl-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[(7R)-4'-chloro-3'-methyl-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID164853607
Molecular FormulaC36H40ClFN6O2
Molecular Weight643.21 g/mol
Exact Mass642.29
IUPAC Name2-[(2S)-4-[(7R)-4'-chloro-3'-methyl-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CC3(CC3)C4)nc3c2CC[C@]2(C=C(C)c4c(Cl)cccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C36H40ClFN6O2/c1-23-17-35(27-5-3-6-28(37)30(23)27)10-7-26-29(18-35)40-33(46-22-36-9-4-14-43(36)21-34(20-36)11-12-34)41-31(26)42-15-16-44(32(45)24(2)38)25(19-42)8-13-39/h3,5-6,17,25H,2,4,7-12,14-16,18-22H2,1H3/t25-,35-,36?/m0/s1
InChIKeyGUVVZCWYZXVYGC-IJMZLGMVSA-N
XLogP5.78
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.21
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[(7R)-4'-chloro-3'-methyl-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(7R)-4'-chloro-3'-methyl-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[(7R)-4'-chloro-3'-methyl-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 164853607) is 2-[(2S)-4-[(7R)-4'-chloro-3'-methyl-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[(7R)-4'-chloro-3'-methyl-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[(7R)-4'-chloro-3'-methyl-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CC3(CC3)C4)nc3c2CC[C@]2(C=C(C)c4c(Cl)cccc42)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[(7R)-4'-chloro-3'-methyl-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is GUVVZCWYZXVYGC-IJMZLGMVSA-N. The full InChI is InChI=1S/C36H40ClFN6O2/c1-23-17-35(27-5-3-6-28(37)30(23)27)10-7-26-29(18-35)40-33(46-22-36-9-4-14-43(36)21-34(20-36)11-12-34)41-31(26)42-15-16-44(32(45)24(2)38)25(19-42)8-13-39/h3,5-6,17,25H,2,4,7-12,14-16,18-22H2,1H3/t25-,35-,36?/m0/s1.
What are the key properties of 2-[(2S)-4-[(7R)-4'-chloro-3'-methyl-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[(7R)-4'-chloro-3'-methyl-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 643.21 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(7R)-4'-chloro-3'-methyl-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)spiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 164853607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).