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

C33H38ClFN6O2 — CID 158914394

IUPAC2-[(2S)-4-[(3R)-7-chloro-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CC[C@@]2(CCc4c(Cl)cccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C33H38ClFN6O2/c1-22(35)30(42)41-18-17-39(20-23(41)9-14-36)29-25-8-13-32(12-7-24-26(32)5-2-6-27(24)34)19-28(25)37-31(38-29)43-21-33-10-3-15-40(33)16-4-11-33/h2,5-6,23H,1,3-4,7-13,15-21H2/t23-,32-/m0/s1
InChIKeyJHAYDKXJNBIIJV-UDNBHOFDSA-N
MW605.16 g/mol
LogP4.92
Rot. Bonds6

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

2-[(2S)-4-[(3R)-7-chloro-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 158914394) has the molecular formula C33H38ClFN6O2 and a molecular weight of 605.16 g/mol. Its IUPAC name is 2-[(2S)-4-[(3R)-7-chloro-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[(3R)-7-chloro-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID158914394
Molecular FormulaC33H38ClFN6O2
Molecular Weight605.16 g/mol
Exact Mass604.27
IUPAC Name2-[(2S)-4-[(3R)-7-chloro-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CC[C@@]2(CCc4c(Cl)cccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C33H38ClFN6O2/c1-22(35)30(42)41-18-17-39(20-23(41)9-14-36)29-25-8-13-32(12-7-24-26(32)5-2-6-27(24)34)19-28(25)37-31(38-29)43-21-33-10-3-15-40(33)16-4-11-33/h2,5-6,23H,1,3-4,7-13,15-21H2/t23-,32-/m0/s1
InChIKeyJHAYDKXJNBIIJV-UDNBHOFDSA-N
XLogP4.92
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.16
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(3R)-7-chloro-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[(3R)-7-chloro-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 158914394) is 2-[(2S)-4-[(3R)-7-chloro-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[(3R)-7-chloro-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[(3R)-7-chloro-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CC[C@@]2(CCc4c(Cl)cccc42)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[(3R)-7-chloro-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is JHAYDKXJNBIIJV-UDNBHOFDSA-N. The full InChI is InChI=1S/C33H38ClFN6O2/c1-22(35)30(42)41-18-17-39(20-23(41)9-14-36)29-25-8-13-32(12-7-24-26(32)5-2-6-27(24)34)19-28(25)37-31(38-29)43-21-33-10-3-15-40(33)16-4-11-33/h2,5-6,23H,1,3-4,7-13,15-21H2/t23-,32-/m0/s1.
What are the key properties of 2-[(2S)-4-[(3R)-7-chloro-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[(3R)-7-chloro-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 605.16 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(3R)-7-chloro-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 158914394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).