1-[4-[7-(2-cyclopropyl-6-methylphenyl)-6-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C34H40FN5O — CID 168899683

IUPAC1-[4-[7-(2-cyclopropyl-6-methylphenyl)-6-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CCC34CCCN3CCC4)nc3cc(-c4c(C)cccc4C4CC4)c(F)cc23)CC1
InChIInChI=1S/C34H40FN5O/c1-3-31(41)38-17-19-39(20-18-38)33-27-21-28(35)26(32-23(2)7-4-8-25(32)24-9-10-24)22-29(27)36-30(37-33)11-14-34-12-5-15-40(34)16-6-13-34/h3-4,7-8,21-22,24H,1,5-6,9-20H2,2H3
InChIKeyUMDHJAZNNONIBZ-UHFFFAOYSA-N
MW553.73 g/mol
LogP6.02
Rot. Bonds7

About 1-[4-[7-(2-cyclopropyl-6-methylphenyl)-6-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(2-cyclopropyl-6-methylphenyl)-6-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 168899683) has the molecular formula C34H40FN5O and a molecular weight of 553.73 g/mol. Its IUPAC name is 1-[4-[7-(2-cyclopropyl-6-methylphenyl)-6-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(2-cyclopropyl-6-methylphenyl)-6-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID168899683
Molecular FormulaC34H40FN5O
Molecular Weight553.73 g/mol
Exact Mass553.32
IUPAC Name1-[4-[7-(2-cyclopropyl-6-methylphenyl)-6-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CCC34CCCN3CCC4)nc3cc(-c4c(C)cccc4C4CC4)c(F)cc23)CC1
InChIInChI=1S/C34H40FN5O/c1-3-31(41)38-17-19-39(20-18-38)33-27-21-28(35)26(32-23(2)7-4-8-25(32)24-9-10-24)22-29(27)36-30(37-33)11-14-34-12-5-15-40(34)16-6-13-34/h3-4,7-8,21-22,24H,1,5-6,9-20H2,2H3
InChIKeyUMDHJAZNNONIBZ-UHFFFAOYSA-N
XLogP6.02
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[7-(2-cyclopropyl-6-methylphenyl)-6-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2-cyclopropyl-6-methylphenyl)-6-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(2-cyclopropyl-6-methylphenyl)-6-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 168899683) is 1-[4-[7-(2-cyclopropyl-6-methylphenyl)-6-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(2-cyclopropyl-6-methylphenyl)-6-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(2-cyclopropyl-6-methylphenyl)-6-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(CCC34CCCN3CCC4)nc3cc(-c4c(C)cccc4C4CC4)c(F)cc23)CC1.
What is the InChIKey of 1-[4-[7-(2-cyclopropyl-6-methylphenyl)-6-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UMDHJAZNNONIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN5O/c1-3-31(41)38-17-19-39(20-18-38)33-27-21-28(35)26(32-23(2)7-4-8-25(32)24-9-10-24)22-29(27)36-30(37-33)11-14-34-12-5-15-40(34)16-6-13-34/h3-4,7-8,21-22,24H,1,5-6,9-20H2,2H3.
What are the key properties of 1-[4-[7-(2-cyclopropyl-6-methylphenyl)-6-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(2-cyclopropyl-6-methylphenyl)-6-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 553.73 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(2-cyclopropyl-6-methylphenyl)-6-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 168899683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).