2-[(2S)-4-[(3S,8'R)-7-chloro-8'-fluoro-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

C33H37ClF2N6O2 — CID 168881033

IUPAC2-[(2S)-4-[(3S,8'R)-7-chloro-8'-fluoro-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)[C@H]3F)C[C@@H]1CC#N
InChIInChI=1S/C33H37ClF2N6O2/c1-21(35)30(43)42-18-17-40(19-22(42)9-14-37)29-24-8-13-33(12-7-23-25(33)5-2-6-26(23)34)28(36)27(24)38-31(39-29)44-20-32-10-3-15-41(32)16-4-11-32/h2,5-6,22,28H,1,3-4,7-13,15-20H2/t22-,28-,33+/m0/s1
InChIKeyJQZJQUJDOMURQK-HYMUSKODSA-N
MW623.15 g/mol
LogP5.39
Rot. Bonds6

About 2-[(2S)-4-[(3S,8'R)-7-chloro-8'-fluoro-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-[(3S,8'R)-7-chloro-8'-fluoro-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 168881033) has the molecular formula C33H37ClF2N6O2 and a molecular weight of 623.15 g/mol. Its IUPAC name is 2-[(2S)-4-[(3S,8'R)-7-chloro-8'-fluoro-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-[(3S,8'R)-7-chloro-8'-fluoro-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 CID168881033
Molecular FormulaC33H37ClF2N6O2
Molecular Weight623.15 g/mol
Exact Mass622.26
IUPAC Name2-[(2S)-4-[(3S,8'R)-7-chloro-8'-fluoro-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)[C@H]3F)C[C@@H]1CC#N
InChIInChI=1S/C33H37ClF2N6O2/c1-21(35)30(43)42-18-17-40(19-22(42)9-14-37)29-24-8-13-33(12-7-23-25(33)5-2-6-26(23)34)28(36)27(24)38-31(39-29)44-20-32-10-3-15-41(32)16-4-11-32/h2,5-6,22,28H,1,3-4,7-13,15-20H2/t22-,28-,33+/m0/s1
InChIKeyJQZJQUJDOMURQK-HYMUSKODSA-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 ≤ 500623.15
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-[(3S,8'R)-7-chloro-8'-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(3S,8'R)-7-chloro-8'-fluoro-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-[(3S,8'R)-7-chloro-8'-fluoro-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 168881033) is 2-[(2S)-4-[(3S,8'R)-7-chloro-8'-fluoro-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-[(3S,8'R)-7-chloro-8'-fluoro-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-[(3S,8'R)-7-chloro-8'-fluoro-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)[C@H]3F)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[(3S,8'R)-7-chloro-8'-fluoro-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 JQZJQUJDOMURQK-HYMUSKODSA-N. The full InChI is InChI=1S/C33H37ClF2N6O2/c1-21(35)30(43)42-18-17-40(19-22(42)9-14-37)29-24-8-13-33(12-7-23-25(33)5-2-6-26(23)34)28(36)27(24)38-31(39-29)44-20-32-10-3-15-41(32)16-4-11-32/h2,5-6,22,28H,1,3-4,7-13,15-20H2/t22-,28-,33+/m0/s1.
What are the key properties of 2-[(2S)-4-[(3S,8'R)-7-chloro-8'-fluoro-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-[(3S,8'R)-7-chloro-8'-fluoro-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 623.15 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-[(3S,8'R)-7-chloro-8'-fluoro-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 168881033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).