2-[(2S)-4-[(7S)-4'-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C34H38ClFN6O2 — CID 164853612

IUPAC2-[(2S)-4-[(7S)-4'-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-3'-methylspiro[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(OCC3CCC4CCCN43)nc3c2CC[C@@]2(C=C(C)c4c(Cl)cccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C34H38ClFN6O2/c1-21-17-34(27-6-3-7-28(35)30(21)27)12-10-26-29(18-34)38-33(44-20-25-9-8-23-5-4-14-41(23)25)39-31(26)40-15-16-42(32(43)22(2)36)24(19-40)11-13-37/h3,6-7,17,23-25H,2,4-5,8-12,14-16,18-20H2,1H3/t23?,24-,25?,34+/m0/s1
InChIKeyKHHKOWFHFLLRSH-RTVBZEBISA-N
MW617.17 g/mol
LogP5.39
Rot. Bonds6

About 2-[(2S)-4-[(7S)-4'-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[(7S)-4'-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 164853612) has the molecular formula C34H38ClFN6O2 and a molecular weight of 617.17 g/mol. Its IUPAC name is 2-[(2S)-4-[(7S)-4'-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-3'-methylspiro[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-[(7S)-4'-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID164853612
Molecular FormulaC34H38ClFN6O2
Molecular Weight617.17 g/mol
Exact Mass616.27
IUPAC Name2-[(2S)-4-[(7S)-4'-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-3'-methylspiro[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(OCC3CCC4CCCN43)nc3c2CC[C@@]2(C=C(C)c4c(Cl)cccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C34H38ClFN6O2/c1-21-17-34(27-6-3-7-28(35)30(21)27)12-10-26-29(18-34)38-33(44-20-25-9-8-23-5-4-14-41(23)25)39-31(26)40-15-16-42(32(43)22(2)36)24(19-40)11-13-37/h3,6-7,17,23-25H,2,4-5,8-12,14-16,18-20H2,1H3/t23?,24-,25?,34+/m0/s1
InChIKeyKHHKOWFHFLLRSH-RTVBZEBISA-N
XLogP5.39
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.17
LogP ≤ 55.39
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-[(7S)-4'-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-3'-methylspiro[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-[(7S)-4'-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-3'-methylspiro[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-[(7S)-4'-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 164853612) is 2-[(2S)-4-[(7S)-4'-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-3'-methylspiro[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-[(7S)-4'-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-3'-methylspiro[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-[(7S)-4'-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-3'-methylspiro[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(OCC3CCC4CCCN43)nc3c2CC[C@@]2(C=C(C)c4c(Cl)cccc42)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[(7S)-4'-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is KHHKOWFHFLLRSH-RTVBZEBISA-N. The full InChI is InChI=1S/C34H38ClFN6O2/c1-21-17-34(27-6-3-7-28(35)30(21)27)12-10-26-29(18-34)38-33(44-20-25-9-8-23-5-4-14-41(23)25)39-31(26)40-15-16-42(32(43)22(2)36)24(19-40)11-13-37/h3,6-7,17,23-25H,2,4-5,8-12,14-16,18-20H2,1H3/t23?,24-,25?,34+/m0/s1.
What are the key properties of 2-[(2S)-4-[(7S)-4'-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[(7S)-4'-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 617.17 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(7S)-4'-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-3'-methylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 164853612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).